1. A. Sergi 1
Alessandro Sergi - Curriculum Vitae
Academic Position
- Associate Professor. Dipartimento di Scienze Matematiche e Informatiche, Scienze Fisiche e
Scienze della Terra. Universit`a degli Studi di Messina, Messina, Italy (from October 1,
2015).
Past Positions
- Associate Professor. School of Chemistry and Physics, University of KwaZulu-Natal,
Pietermaritzburg, South Africa (January 2015 - September 2015).
- Senior Lecturer. School of Chemistry and Physics, University of KwaZulu-Natal,
Pietermaritzburg, South Africa (August 2007 - December 2014).
Work Address Dipartimento di Scienze Matematiche e Informatiche
Scienze Fisiche e Scienze della Terra
Universit‘a degli Studi di Messina
Contrada Papardo
98166 Messina, Italy
Tel: +39 090 346 5485
Cel: +39 348 266 1294
E-mail: asergi@unime.it
Personal Information
Date of Birth 4 August 1968
Nationality Italian
Citizenship Italian
Languages Italian, English
Education
- Ph.D. in Physics. Department of Physics, University of Messina, Italy. Thesis: “First
Principles and Classical Molecular Dynamics of Phosphorus Selenium Systems”, Supervisor
Prof. M. Ferrario (11 July 1997).
- Degree (Laurea) in Physics, University of Messina, Italy. Thesis: “Computer Simulations of
the Disorder Transition in a Plastic Crystal”. Full marks. Supervisor Prof. M. Ferrario (20
July 1992).

2. A. Sergi 2
Academic Honours and Fellowships
- Adjunct Professor in the Institute of System Science at Durban University of Technology
(July 6, 2016).
- H-index 14 on the WoS database.
- Rated C1 (Established Researcher) by the National Research Foundation (NRF) of South
Africa (2015-2020).
- Ranked 19th
among the top publishers in the whole University of KwaZulu-Natal (2013).
- Visiting Associate Professor during a sabbatical leave at the Physics Department of the
University of Messina (January-July 2012).
- Recognized as “Emergent Researcher” in the University of KwaZulu-Natal Research Report
(2008-2009).
- Associate member of the National Institute of Theoretical Physics (NITHEP) in South
Africa (April 2009 - 2015).
- Co-organizer of the Workshop “Fundamental aspects of deterministic thermostats: phase
space structure, dynamics, and geometric integration”, Lausanne (July 27- 29, 2009).
- Referee for the following peer-reviewed journals: International Journal of Theoretical
Physics (since April 2014), Proceedings of the Royal Society A (since February 2013),
Physical Review Letters (since October 2008), Physical Chemistry Chemical Physics (since
September 2008), Physica D (since March 2008), The European Physics Journal B (since
October 2006), The Journal of Chemical Physics (since May 2006), Journal of Physics A
(since November 2005), Physical Review E (since January 2004).
- Corresponding member of the “Accademia Peloritana dei Pericolanti”, a scientific society
officially formed in 1729 at Messina - Italy (since February 2008).
- Associate member of the “Accademia Peloritana dei Pericolanti”, Messina - Italy (2007).
- Awarded the title of “Cultore della Materia” (Expert in Condensed Matter Physics) by the
University of Messina (5 August 2005).
Grants
- NRF Grant for the Competitive Programme for Rated Researchers on the scientific project
“Quantum Dynamics in Classical Environments”, Rand 100000 (2014). Rand 100000
(2015). Rand 100000 (2016).
- NRF funding for Rated “Internationally Acclaimed Researchers” (B3) , Rand 80000 per
year (2010, 2011, 2012, 2013, 2014).
- NRF Grant for the Competitive Programme for Rated Researchers on the scientific project
“Quantum Dynamics of Spin Systems”, Rand 99000 (2012). Rand 194000 (2011). Rand
192000 (2010).
- Renewal of the UKZN Competitive Research Grant, Rand 80000 (2010).
- Renewal of the UKZN Competitive Research Grant, Rand 70000 (2009).
- NFR Knowledge and Interchange (KIC) travel grant, Rand 25000 (2009).
- UKZN Competitive Research Grant, Rand 40000 (2008).
- Winner of the Research Fellowship at the Physics Department of the University of Messina,
Italy (January 2005).

3. A. Sergi 3
- Renewal of the INFM (National Institute of Physics of Matter) Research Fellowship for the
Advanced Research Project “Molecular Dynamics of Macromolecules” Research Unit of
Rome “La Sapienza”, Italy (November 2000).
- Winner of the INFM Research Fellowship for the Advanced Research Project “Molecular
Dynamics of Macromolecules”. Research Unit of Rome “La Sapienza”, Italy (November
1998).
- Awarded the INFM Research Fellowship “Molecular Dynamics of Systems in the
Condensed Phase”. Research Unit of Modena, Italy (April 1998).
- Winner of the INFM grant “Molecular Dynamics of Systems in the Condensed Phase”
Research Unit of Modena, Italy (April 1997).
Research Fellowships
- Research Assistant. Department of Physics, University of Messina, Italy (March 2005 - July
2007).
- Postdoctoral Fellowship. Department of Chemistry, Pennsylvania State University.
University Park, Pennsylvania (September 2004 - February 2005).
- Postdoctoral Fellowship. Chemical Physics Theory Group, Department of Chemistry,
University of Toronto. Toronto, Canada (March 2001 - August 2004).
- Postdoctoral Fellowship at INFM (National Institute of Physics of Matter). Department of
Physics, University of Roma “La Sapienza”, Italy (November 1998 - February 2001).
- Postdoctoral Fellowship at INFM (National Institute of Physics of Matter). Department of
Physics, University of Modena, Italy (April 1997 - October 1998).
Research
I can safely say that The purpose of computing is insight
nobody understands quantum mechanics. not numbers.
Richard P. Feynman Richard Hammings
My research involves both the theory and application of computer simulation methods to cal-
culate time-dependent properties in quantum and classical condensed matter systems. I am par-
ticularly active in the following areas: the development of theory and algorithms to simulate open
quantum system dynamics, nonadiabatic reactions in quantum-classical systems, the general for-
mulation of thermodynamic constraints in statistical mechanics, and the development of novel
algorithms to study physical processes in biological systems. In the past, I studied disordered
molecular solids.
Research Interests and Experience
• Open quantum system dynamics
Currently, the main focus of my research is on the development and application of novel
theoretical and computational strategies to study the dynamics of open quantum systems
in the condensed phase. In particular, I am interested in the implementation of thermody-
namical constraints in the evolution of quantum systems interacting with both bosonic and
spinorial environments. To this end, I am developing a computational approach that is com-
plementary to the use of master equations. Such an approach is naturally non-Markovian
and avoids the rotating wave approximation. From the applicative point of view, the re-
sults obtained so far are relevant both to nano-mechanical systems and to the modeling of
quantum effects in biological environments. With regards to the above topics, I am among

4. A. Sergi 4
the first researchers within the international scientific community to extend and apply in-
novative non-Hamiltonian formalisms to quantum mechanical systems in the partial Wigner
representation (since 2003).
• Non-Hermitian quantum dynamics
My research considers non-Hermitian quantum dynamics as an efficient tool to enforce open
boundary conditions in the computer simulation of quantum systems. I have found a con-
nection between the formulation of non-Hamiltonian and non-Hermitian equations of motion
and I expect this to be a fruitful point of view for tackling the problems of computing dy-
namical properties within a non-Hermitian approach to quantum theory. Moreover, together
with my collaborator (Dr Zloshschastiev), we have found that the calculation of normalized
statistical averages in non-Hermitian dynamics makes the evolution of the density matrix to
be non-linear. Such a subtle point has already been used to generalize the standard approach
of master equation to open quantum systems dynamics and applied to models of two-level
lasers. Lately, we have developed a proper statistical mechanical theory for time-dependent
correlation functions and we are applying the formalism to two-level systems. (since 2011).
A very recent success is given by the finding of suitable generalizations of the Von Neumann
entropy as measures of the quantum information flow in non-Hermitian systems (since 2014).
• Non-adiabatic quantum-classical dynamics
I have been very active in the development and application of computer simulation meth-
ods to study nonadiabatic effects in condensed matter systems. Such line of research has
been pursued through the application of the quantum-classical Liouville equation and its
non-Hamiltonian generalizations (which have been devised by me). In particylar, a reactive
flux correlation function formalism has been developed to calculate rate constants in nona-
diabatic chemical reactions. Such a formalism has been successfully applied to model charge
transfer processes. More recently, I have substantially improved the stability of the numer-
ical integration of nonadiabatic dynamics at long-time by devising a generalized sampling
scheme. Currently, I am extending the quantum-classical Liouville equation to situation
where a time-dependent driving is present (since 2001).
• Classical non-Hamiltonian and constrained dynamics
Within the field of computer simulation, non-Hamiltonian dynamics provides methods to
sample efficiently the phase space of complex molecular systems and to perform calculations
with thermodynamic constraints, i.e., with the constraints of constant temperature and con-
stant pressure. I have developed a formalism for non-Hamiltonian dynamics that is based on
almost-Lie brackets. Such a formalism automatically ensures energy conservation. This lat-
ter property is very important both to implement algorithms and to formulate the statistical
mechanical theory in a rigorous way. My approach suggests new possible simulation schemes
and provides a unified description of the dynamics and statistical mechanics of constrained
systems (since 1998).
• Classical and first principle simulation of biological molecules and soft matter
During an Advanced Research Project at the Italian National Institute of Physics of Matter
(INFM), I studied the recognition process between biological macromolecules. In particular,
I calculated the rupture force on a dimeric super-oxide dismutase (SOD) enzyme by means of
classical MD simulations. I used a method to sample rare events in computer simulations that
is based on the statistical mechanics of systems with holonomic constraints. The method is
known as the “Blue Moon” approach for the calculation of free energy differences in chemical
reactions. As part of the project, I generalized the “Blue Moon” formalism to incorporate
multidimensional reaction coordinates. The resulting simulation scheme was used to compare
with the results of experiments on mutant proteins, where the mutants were obtained by
replacing specific amino acids at the monomer-monomer interface of the wild type (since
1998).

5. A. Sergi 5
By means of First Principles Car-Parrinello MD, I investigated the primary chemical events
in the photoreception of the Photoactive Yellow Protein (PYP), isolated from Ectothiorho-
dospira halofila. In particular, I studied the p-coumaric acid (which is the chromophore
molecule of the PYP) in vacuo. The comparison to results of previous simulations on the
retinal chromophore in rhodopsin confirmed functional similarities among biological pho-
toreceptors with important structural differences. I also performed first principles density
functional calculations on an atomic model of the chromophore binding pocket, obtaining
some insight into the influence of the environment on chromophore conformation in the first
steps of the PYP photocycle (1997 - 2001).
The enzymatic activity of SOD proteins was studied by calculating reaction rates from Brow-
nian Dynamics simulation. Furthermore, a parallel PVM code was developed to increase
computational efficiency (1993 - 1994).
• Classical and first principle simulation of molecular glasses
I studied phosphorus-selenium molecular glasses using First Principles Car-Parrinello MD.
This calculation showed that the amorphous solid is characterized by the existence of stable
P4Se3 molecular units. Thus, computer simulation has confirmed the existence of a new
phase of matter called zero-dimensional glass. This phase has been postulated in order to
interpret neutron-scattering experiments on amorphous PxSe1−x systems (1992 - 2000).
I also studied the order-disorder transition in the P4Se3 molecular crystal by means of molec-
ular dynamics simulations. The orientationally disordered phase has been characterized both
structurally and dynamically. Typically, the coupling between the orientational modes and
the crystal phonons determines a correlation between rotational order-disorder transition of
the molecular units and crystal lattice rearrangements (1992 - 2000).
Teaching and Supervising Experience
Eduction is not The function of education is to teach one to think
the filling of a pail, intensively and to think critically.
but the lighting of a fire. Intelligence plus character - that is the goal of true education.
Willian Butler Yeats Martin Luther King, Jr.
Teaching experience in Italy
Courses taught in the Dipartimento di Scienze Matematiche e Informatiche, Scienze Fisiche e
Scienze Naturali, UniME
• Six-month course in physics (3rd
year) “Istituzioni di Fisica Teorica” (Introduction to Quan-
tum Mechanics). Fifty-six hours (2015, 2016).
- Six-month course in physics (3rd
year) “Elementi di fisica statistica” (Introduction to statis-
tical physics). Forty-eight hours (2015).
Teaching experience at UKZN, South Africa
Currently co-supervised student at UKZN
• PhD student. Sashwin Sewran: Thesis “Squeezing and entanglement in non-equilibrium
quantum dynamics. Since February 2014.
Supervised Postdoctoral Researcher
• Dr. Daniel A. Uken on the project: Computer simulation of nonadiabatic dynamics (February
2014 - March 2016).

6. A. Sergi 6
• Dr. Kostantin Zloshchastiev on the project: Non-Hermitian quantum dynamics (September
2011 - February 2015).
Supervised PhD Student in Physics at UKZN (South Africa)
• Emmanuel Omboga Obaga: Thesis “Simulating Thermal Fluctuations in Soft Matter Mod-
els”. Graduated in March 2016.
• Nkosinathi Dlamini: Thesis “Numerical simulation of quantum spins in a dissipative envi-
ronment”. Graduated in March 2016.
• Daniel A. Uken: Thesis “Computer simulation of nonadiabatic dynamics by means of the
quantum-classical Liouville equation” Graduated in February 2014.
Supervised Masters Students in Physics at UKZN (South Africa)
• Derrick Beckedahl: Thesis “Generalization of theory and algorithm for the Configurational
Temperature Nos`e-Hoover Thermostat”. Graduated in March 2016. Cum Laude.
• Sashwin Sewran: Thesis: “Non-equilibrium quantum dynamics in condensed matter models”.
Graduated in January 2014. Cum Laude.
• Jared Peacock: Thesis “On non-Hermitian quantum mechanics”. Graduated in November
2013.
• Nkosinathi Dlamini: Thesis “Quantum dynamics in classical constant-temperature baths”.
Graduated in March 2013. Cum Laude.
• Geoffrey M. Beck: Thesis “Quantum dynamics in the partial Wigner picture”. Graduated
in February 2013. Summa cum laude.
• Emmanuel Omboga Obaga: Thesis “Measure-preserving and Time-reversible Integration Al-
gorithms for Constant Temperature Molecular Dynamics”. Graduated in February 2012.
Cum laude.
• Mireille Merlise Megnidio-Tchoukouegno: Thesis “Constant Temperature Dynamics in the
Wigner Representation of Quantum Mechanics”. Graduated in February 2012. Cum Laude.
• Daniel A. Uken: Thesis “Numerical Sampling of Nonadiabatic Dynamics of Quantum-Classical
Systems”. Graduated in February 2011. Cum laude.
Supervised Honours Students - NITHEP Internships
• Sphesile Makhatini: Computational project on time-reversible algorithms for the integration
of Brownian dynamics. July 2010.
• Kathu Madzivhandila: Computational project on the population dynamics in the spin-boson
model. December 2009.
• Sampie Mathebe: Computational project on the coherence dynamics in the spin-boson model.
December 2009.
Supervised Honours Students in Physics (fourth year) at UKZN (South Africa)
• Derrick Beckedahl: One-year project “Quantum Monte Carlo simulation of the harmonic
oscillator” (2013).
• Wayde Leverington: One-year project “Computer simulation of the Fermi-Pasta-Ulam model”
(2013).
• Sashwin Sewran: One-year project on cooling mechanisms in quantum dynamics (2011).

7. A. Sergi 7
• Nkosinathi Dlamini: Two six-months projects on numerical simulations of the quantum spin-
boson model at constant temperature. Second Semester 2010. First Semester 2010.
• Jared Peacock: Two six-months projects on numerical simulations of the quantum dynamics
of circuit QED model systems. Second Semester 2010. First Semester 2009.
• Emanuel Obaga: Two six-months projects on the development of time-reversible measure-
preserving algorithms for the integration of the dynamics of classical spin systems. Second
Semester 2009. First Semester 2009.
• Daniel A. Uken: Two six-months projects on numerical simulations of the quantum coherent
dynamics of the spin-boson model. Second Semester 2009. First Semester 2009.
External Examination of PhD Theses
• “Stochastic Schr¨odinger Equation Approach to Open Quantum Systems” by Iuliia Semina.
Submitted to the School of Chemistry and Physics, UKZN (December 2015).
• “The Structural and Mechanical Properties of the Pt-Ti and Ir-Ti Systems” by Miguel
Cavero. Submitted to the School of Physics, UKZN (August 2011).
• “Exactly Solvable Model for Qbits Coupled to Spin Environments: Decoherence and En-
tanglement” by Yamen Hamdouni. Submitted to the School of Physics, UKZN (February
2009).
External Examination of Masters Theses
• “Dissipative Preparation of Entanglement in Cavity QED” by R. Sweke. Submitted to the
School of Chemistry and Physics, UKZN (October 2012).
• “Simple Qubit in Bosonic Baths” by N. Pumulo. Submitted to the School of Physics, UKZN
(February 2011).
• “Violation of Bell Inequality using a Neutrino Model” by G. C. Daniels. Submitted to the
School of Physics, UKZN (June 2009).
Courses taught in the School of Chemistry and Physics, Pietermaritzburg, UKZN
• Course PHYS752, Mathematical Methods in Theoretical Mechanics. Eleven Lectures of one
hour each: August-October 2014, August-October 2013.
• Course PHYS752, Advanced Mathematical Methods in theoretical and statistical mechanics.
Twenty-two lectures of one hour each: July-November 2011, July-November 2010, July-
November 2009.
• Course PHYS721, Special Topics in classical and quantum statistical mechanics. Fifteen
lectures of one hour each: January-May 2011, January-May 2010, February-June 2009,
February-June 2008.
• Course PHYS752, Advanced Mathematical Methods in theoretical mechanics. Eight Lectures
of one our each: July-November 2012.
• Course PHYS361, Quantum and Theoretical classical mechanics. Forty-eight lectures of
forty-five minutes each: February-May 2015, February-May 2014, February-May 2013.
• Course CPHY321, Statistical physics and molecular dynamics simulation. Twelve lectures
of forty-five minutes each and six Laboratories: July-November 2012.
• Course CPHY321, Statistical physics and molecular dynamics simulation. Twenty-four lec-
tures of forty-five minutes each and six Laboratories: January-May 2011, January-May 2010,
February-June 2009, February-June 2008.

8. A. Sergi 8
• Course PHYS351, Theoretical Mechanics, Lagrangian and Hamiltonian formulation of the
dynamics of particles and fields. Eight lectures of forty-five minutes each: January-May 2011,
January-May 2010, February-June 2009, February-June 2008.
• Course PHYS366, Time-dependent quantum mechanics, introduction to Nuclear and particle
physics. Twenty-four lectures of forty-five minutes each: July-September 2015, August-
November 2014, August-November 2013, July-November 2012.
• Course PHYS352, Time-dependent quantum mechanics, relativity, relativistic quantum me-
chanics, and introduction to particle physics. Twenty-four lectures of forty-five minutes
each: July-November 2011, July-November 2010, July-November 2009, August-November
2008, August-November 2007.
• Course PHYS131, Thermal Physics for Biology, Engineering, and Chemistry. Sixteen lectures
of forty-five minutes each: January-May 2010.
• Course PHYS152, Time-dependent currents and circuits, magnetism. Twelve lectures and
four tutorials of forty-five minutes each: September-November 2007.
Other qualifying teaching experiences
- High education course “Teaching and learning in high education”, UKZN, South Africa (12
- 15 November 2013).
- Teaching Habilitation with the Italian School of Secondary Teaching Specialization (2007).
- Lecturer of the course “Molecular Dynamics” held at the Spring College in Computational
Physics, International Center of Theoretical Physics, Trieste, Italy (19 May - 27 June 1997).
- Co-supervisor of a graduate student’s thesis “PVM Parallelization of a Brownian Dynamics
Code on a RISC-IBM Cluster” presented at the School of Informatics, University of Messina,
Italy (1992-1993).
Talks
• Talk On the Pedagogy and Philosophy of Physics. Given at MIFT, UniME for first year
students in physics (October 5, 2016).
• Invited talk “L’era degli intrecci quantistici”. Given at the Institute for Chemical-Physical
Processes (IPCF) of the National Research Council (CNR), Messina within the project “Al-
ternanza Scuola-Lavoro” (July 13, 2016).
• Invited talk “Toward a Statistical Mechanics for Systems with non-Hermitian Hamiltonians”,
Given at the Conference “Appunti di Fisica Teorica IX”, Messina, Italy (May 26, 2016).
• “A Spasso nel Giardino Incantato della Fisica (Quantistica)”. Given at the Scientific High
School “Spirito Santo” in Messina (December 11, 2015).
• Invited talk “Approximate Computational Complexity in Numerical Simulation”, given at
NITHEP in Westville, South Africa (September 9, 2015).
• Invited talk “Quantum Physics and Life”. Given at the Royal Society of South Africa, John
Bews Lecture Theatre, School of Life Sciences, University of KwaZulu-Natal, Pietermar-
itzburg South Africa (March 26, 2014).
• Talk “Open Quantum Systems Dynamics in Classical Environments”. Given at the confer-
ence “Quantum Information, Processing, Communication and Control 2”. Pumula Beach
Hotel, KwaZulu-Natal, South Africa (November 26, 2013).

9. A. Sergi 9
• “Orientation in Physics”. Given at the School of Chemistry and Physics, Pietermaritzburg,
University of KwaZulu-Natal (October 16, 2013).
• “Quantum Dynamics in Classical Baths”. Given at the Nithep Associate Meeting in Stellen-
bosch, South Africa (September 28, 2013).
• Invited Talk “Quantum Dynamics in Classical Environments”. Given for the seminar series
“Appunti di Fisica”. University of Messina, Messina, Italy (July 18, 2013).
• Invited Talk “A Journey through Middle Earth: Approximations of Quantum Dynamics in
a Hybrid Quantum-Classical Reality”. Given at the Conference “Appunti di Fisica Teorica
VI”, Messina, Italy (May 17, 2012).
• “Sampling the nonadiabatic dynamics of quantum-classical systems”. Given at the Confer-
ence “Quantum Africa 2010: Recent Progress in the Theoretical & Experimental Foundation
of Quantum Technology”, in Uhmlanga, South Africa (September 20, 2010).
• Invited Talk “Algorithms for non-Hamiltonian dynamics”. Given at the Accademia Pelori-
tana dei Pericolanti of Messina. The talk was also recognized for the assignment of credits
in the PhD course in Physics of the University of Messina, Italy (April 7, 2010).
• Invited Talk “Sampling the time evolution of quantum-classical systems”. Given at the
Accademia Peloritana dei Pericolanti of Messina. The talk was also recognized for the as-
signment of credits in the PhD course in Physics of the University of Messina, Italy (March
24, 2010).
• “Nos´e-Hoover Dynamics in Quantum Phase Space”. Given at the CECAM workshop “Funda-
mental aspects of deterministic thermostats: phase space structure, dynamics, and geometric
integration”, in Lausanne, Switzerland (July 27- 29, 2009).
• Conference talk “Numerical and analytical approach to the quantum dynamics of two coupled
spins in bosonic baths” given at the 54th
Annual Conference of the South Africa Institute of
Physics (SAIP), University of KwaZulu-Natal, Durban (July 9, 2009).
• Invited Talk “Constant Temperature Dynamics in Quantum Phase Space” given at the Na-
tional Institute of Theoretical Physics (NITHEP) in Stellenbosch, South Africa (June 3,
2009).
• Conference talk “Temperature in Quantum Mechanics and Constant-Temperature Dynamics
in Quantum Phase Space” given at The Accademia Peloritana dei Pericolanti, University of
Messina, Italy (April 16, 2009).
• Conference talk “Quantum Biology” given at The Accademia Peloritana dei Pericolanti,
University of Messina, Italy (April 15, 2009).
• Invited talk “Toward a quantum approach to Molecular Biology”. Given at NITHEP in
Durban, South Africa (February 20, 2009).
• “Mixed Operator-Wigner representation of the quantum dynamics of interacting spins and
bosonic modes”. Given at the 2008 CHPC (Centre for High Performance Computing) Na-
tional Meeting, Durban, South Africa (December 9 - 10, 2008).
• “Nos`e-Hoover dynamics in quantum phase space”. Given at the SA - UK Science Network
Workshop, Durban, South Africa (March 25 - 30, 2008).
• “Non-Hamiltonian simulations of quantum dynamical processes in the condensed phase”.
Given at the 2007 CHPC National Meeting, Cape Town, South Africa (December 3 - 5,
2007).

10. A. Sergi 10
• “Computer simulation of nonadiabatic rate processes”. Given at the International Work-
shop on Diamond Quantum Photonics, Springbok Conference Centre, Nambity Conservancy,
South Africa (September 28 - October 1, 2007).
• Invited talk “Quantum-classical approximations of quantum dynamics”. Given at the Nithep
in Durban, South Africa (September 7, 2007).
• “Quantum-Classical Dynamics of Wave Fields”. XIV Central European Workshop on Quan-
tum Optics held in Palermo, Italy (June 1-5, 2007).
• “Quantum-Classical Dynamics at Constant Temperature: An Application of Non-Hamiltonian
Brackets”. Given at the conference “Quantum Mechanics from Fundamental Problems to
Applications” held in Bertinoro, Italy (December 4-7, 2006).
• Invited talk “Quantum-Classical Nonadiabatic Chemical Reaction Dynamics”. Given at the
87th
Canadian Chemistry Conference and Exhibition held in London Ontario, Canada (May
29 - June 1, 2004).
• “Dissipative Quantum-Classical Dynamics of Nonadiabatic Chemical Reactions”. Given
at the CECAM Workshop “Multiscale-modeling of chemical reactivity” in Lyon, France
(September 3-5, 2003).
• “Quantum-Classical Dynamics of Nonadiabatic Chemical Reactions”. Given at the 5th
Cana-
dian Computational Chemistry Conference, Toronto, Ontario Canada (July 27-30, 2003).
• “Mesoscale Solvent Molecular Dynamics of Biological Systems”. Given at the 46th
Annual
Biophysical Society Meeting, San Francisco, California USA (February 25-27, 2002).
• “Effective Binding Force Calculation in a Dimeric Protein”. Given at the CECAM Workshop
“Challenges in Free Energy Calculations” in Lyon, France (June 19-21, 2000).
Presentations
- “Dissipative Quantum-Classical Dynamics of Nonadiabatic Chemical Reactions”. Interna-
tional School of Solid State Physics. 34th
course CSCM. Ettore Majorana Foundation and
Centre for Scientific Culture. Erice - Sicily (July 20 - August 1, 2005).
• “Calculation of the rupture force in a dimeric protein”. Presented at the National Institute
of Physics of Matter (INFM) Meeting in Genova, Italy (June 13-15, 2000).
• “Ab Initio simulation of Phosphorus-Selenium molecular glasses”. Presented at the INFM
Meeting in Catania, Italy (June 14- 18, 1999).
• “Reversible Integrators for Basic Extended System Molecular Dynamics”. Presented at the
NATO ASI School on “Advances in the Computer Simulations of Liquid Crystals” in Erice,
Italy (June 11- 21, 1998).
• “First Principle Simulation of the PYP chromophore”. Presented at the Euroconference “Dy-
namics of complex molecular systems - Computer simulations and experiments” in Kasteel
Vaalsbroek, The Netherlands, (May 24-28, 1998).
Schools and Conferences
- “Quantum Africa 2, Quantum Science and Technology” Mont Aux Sources Hotel, Northern
Drakensberg, South Africa (September 3-7, 2012).
- International School of Solid State Physics - 34th
course “Computer Simulations in
Condensed Matter: from Materials to Chemical Biology. Perspectives in celebration of the
65th Birthday of Mike Klein”. Ettore Majorana Foundation and Centre for Scientific
Culture, Erice-Sicily (July 20 - August 1, 2005).

11. A. Sergi 11
- Chemical Biophysics Symposium, Toronto, Ontario, Canada (April 12-14, 2002).
- Workshop “Algorithms for simulating complex molecular systems” at CECAM in Lyon,
France (April 27-29, 1998).
- Enrico Fermi Summer School, Euroconference on Technical Advances in Particle-Based
Computational Material Sciences “Computer Simulation of Rare events and the Dynamics
of Classical and Quantum Condensed Phase Systems”, Lerici, Villa Marigola, Italy (July
7-18, 1997).
- Forum/INFM -SNS Workshop “Computer Simulations of Systems of Biological Interest”,
Scuola Normale Superiore, Pisa, Italy (May 12-14, 1997).
- XVI Theoretical Physics and Structure of Matter Meeting, Fai della Paganella, Trento,
Italy (March 23-26, 1997).
- 5th
Summer School on Parallel and Vectorial Programming. Computer Centre of CINECA,
Casalecchio di Reno, Bologna, Italy (July 8-19, 1996).
- VII Italian National School of Physics of Matter, Torino (Villa Gualino), Italy (September
8-20, 1996).
- XV Theoretical Physics and Structure of Matter Meeting, Fai della Paganella, Trento, Italy
(March 30 - April 2, 1996).
- VI Italian National School of Physics of Matter, Torino (Villa Gualino), Italy (October
2-12, 1995).
- Course “Parallel Programming for Cray T3D”. Computer Centre of CINECA, Casalecchio
di Reno, Bologna, Italy (October 16-20, 1995).
- XIII Theoretical Physics and Structure of Matter Meeting, Fai della Paganella, Trento,
Italy (April 6-9, 1994).
- IV Italian National School of Physics of Matter, Torino (Villa Gualino), Italy (October
2-14, 1993).
- NATO ASI School “New Perspectives on Computer Simulations in Chemical Physics”,
Alghero, Italy (September 14-24, 1992).

12. A. Sergi 12
Publications
Author and co-author of a total of 48 articles in WoS journals, 3 articles in other journals, 3 book
chapters, 5 conference proceedings, and 1 technical report.
List of Publications indexed by the Web of Science
48. D. Beckedahl, E. O. Obaga, D. A. Uken, A. Sergi, and M. Ferrario, “On the Configurational
Temperature Nos`e-Hoover Thermostat”, Physica A 416 19-35 (2016).
47. A. Sergi and K. G. Zloshchastiev, “Quantum entropy of systems described by non-Hermitian
Hamiltonians”, Journal Statistical Mechanics 3 033102 (18pp) (2016).
46. D. A. Uken and A. Sergi, “Quantum dynamics of a plasmonic metamolecule with a time-
dependent driving”, Theoretical Chemistry Accounts 134 141 (8pp) (2015).
45. A. Sergi, “Embedding quantum systems with a non-conserved probability in classical envi-
ronments”, Theoretical Chemistry Accounts 134 79 (9pp) (2015).
44. A. Sergi and K. G. Zloshchastiev, “Time correlation functions for non-Hermitian quantum
systems”, Physical Review A 91 062108 (9pp) (2015).
43. S. Sewran, K. G. Zloshchastiev and A. Sergi, “Non-Hamiltonian Modeling of Squeezing and
Thermal Disorder in Driven Oscillators”, Journal of Statistical Physics 159 255-273 (2015).
42. K. G. Zloshchastiev and A. Sergi, “Comparison and unification of non-Hermitian and Lind-
blad approaches with applications to open quantum optical systems”, Journal of Modern
Optics 61 1298-1308 (2014).
41. A. Sergi, “Computer Simulation of Quantum Dynamics in a Classical Spin Environment”,
Theoretical Chemistry Accounts 133 1495 (16pp) (2014).
40. S. Prestipino, F. Saija, A. Sergi, and P. V. Giaquinta, “Minimum-density anomaly and spatial
ordering of softly repulsive particles in a narrow channel”, Soft Matter 9 9876-9886 (2013).
39. G. M. Beck and A. Sergi, “Quantum dynamics in the partial Wigner picture”, Journal of
Physics A: Mathematical and Theoretical 46 395305 (20pp) (2013).
38. A. Sergi and K. G. Zloshchastiev, “Non-Hermitian quantum dynamics of a two-level system
and models of dissipative environments”, International Journal of Modern Physics B 27
1350163 (20pp) (2013).
37. D. A. Uken, A. Sergi, and F. Petruccione, “Filtering Schemes in the Quantum-Classical
Liouville Approach to Non-adiabatic Dynamics”, Physical Review E 88 033301 (7pp) (2013).
36. N. Dlamini and A. Sergi, “Quantum dynamics in classical thermal baths”, Computer Physics
Communications 184 2474-2477 (2013).
35. A. Sergi, “Communication: Quantum dynamics in classical spin baths”, Journal of Chemical
Physics 139 031101 (4pp) (2013).
34. D. Costa, A. Sergi, and M. Ferrario, “Transient behavior of a model fluid under applied
shear”, Journal of Chemical Physics 138 184501 (8pp) (2013).
33. G. M. Beck and A. Sergi, “Quantum dynamics of a nano-rod under compression”, Physics
Letters A 377 1047-1051 (2013).
32. A. Sergi, “Matrix Algebras in Non-Hermitian Quantum Mechanics”, Communications in
Theoretical Physics 56 96-98 (2011).

13. A. Sergi 13
31. D. A. Uken and A. Sergi, “Momentum Shift in Nonadiabatic Dynamics”, Modern Physics
Letters B 25 1271-1280 (2011).
30. D. A. Uken, A. Sergi, and F. Petruccione, “Stochastic Simulation of Nonadiabatic Dynamics
at Long Time”, Physica Scripta T143 014024 (6pp) (2011).
29. A. Sergi and G. S. Ezra, “Bulgac-Kusnezov-Nos´e-Hoover thermostats”, Physical Review E
81 036705 (14pp) (2010).
28. A. Sergi and F. Petruccione, “Sampling Quantum Dynamics at Long Time”, Physical Review
E 81 032101 (4pp) (2010).
27. A. Sergi, I. Sinayskiy, and F. Petruccione, “Numerical and Analytical Approach to the Quan-
tum Dynamics of Two Coupled Spins in Bosonic Baths”, Physical Review A 80 012108 (7pp)
(2009).
26. A. Sergi and F. Petruccione, “Nos´e-Hoover dynamics in quantum phase space”, Journal of
Physics A: Mathematical and Theoretical 41 355304 (14pp) (2008).
25. A. Sergi, “Deterministic constant-temperature dynamics for dissipative quantum systems”,
Journal of Physics A: Mathematical and Theoretical 40 F347-F354 (2007).
24. A. Sergi, “Quantum-classical dynamics of wave fields”, Journal of Chemical Physics 126
074109 (10pp) (2007).
23. A. Sergi and P. V. Giaquinta, “On the geometry and entropy of non-Hamiltonian phase
space”, Journal of Statistical Mechanics: Theory and Experiment 02 P02013 (20pp) (2007).
22. A. Sergi, J. B. Watney, K. F. Wong, and S. Hammes-Schiffer, “Freezing a Single Distal
Motion in Dihidrofolate Reductase”, Journal Physical Chemistry B 110 2435-2441 (2006).
21. A. Sergi, “Statistical Mechanics of Quantum-Classical Systems with Holonomic Constraints”,
Journal of Chemical Physics 124 024110 (10pp) (2006).
20. A. Sergi, “Non-Hamiltonian Commutators in Quantum Mechanics”, Physical Review E 72
066125 (9pp) (2005).
19. A. Sergi, “Phase Space Flows for Non-Hamiltonian Systems with Constraints”, Physical
Review E 72 031104 (5pp) (2005).
18. A. Sergi and R. Kapral, “Erratum: Nonadiabatic reaction rates for dissipative quantum-
classical systems [J. Chem. Phys. 119, 12776 (2003)]”, Journal of Chemical Physics 123
029902 (2005).
17. A. Sergi and R. Kapral, “Nonadiabatic Chemical Reaction”, Computer Physics Communi-
cations 169 400-403 (2005).
16. L. Maragliano, M. Falconi, A. Sergi, P. Cioni, S. Castelli, A. Lania, M. E. Stroppolo,
G. Strambini, M. Ferrario and A. Desideri, “Experimental and Simulative Dissociation of
Dimeric Cu,Zn Superoxide Dismutase Doubly Mutated at the Intersubunit Surface”, Bio-
physical Journal 88 2875-2882 (2005).
15. A. Sergi and R. Kapral, “Quantum-Classical Limit of Quantum Correlation Functions”,
Journal of Chemical Physics 121 7565-7576 (2004).
14. A. Sergi, “Generalized Bracket Formulation of Constrained Dynamics in Phase Space”, Phys-
ical Review E 69 021109 (9pp) (2004).
13. A. Sergi and R. Kapral, “Nonadiabatic Reaction Rates for Dissipative Quantum-Classical
Systems”, Journal of Chemical Physics 119 12776-12783 (2003).

14. A. Sergi 14
12. A. Sergi, D. MacKernan, G. Ciccotti and R. Kapral, “Simulating Quantum Dynamics in
Classical Environments”, Theoretical Chemistry Accounts 110 49-58 (2003).
11. A. Sergi and R. Kapral, “Quantum-Classical Dynamics of Nonadiabatic Chemical Reactions”,
Journal of Chemical Physics 118 8566-8575 (2003).
10. A. Sergi, “Non-Hamiltonian Equilibrium Statistical Mechanics”, Physical Review E 67 021101
(7pp) (2003).
9. A. Sergi, M. Falconi, M. Ferrario, A. Desideri and G. Ciccotti, “Effective Binding Force
Calculations in a Dimeric Protein by Molecular Dynamics Simulations”, Journal of Chemical
Physics 116 6329-6338 (2002).
8. A. Sergi and M. Ferrario, “Non-Hamiltonian Equations of Motion with a Conserved Energy”,
Physical Review E 64 056125 (9pp) (2001).
7. M. Falconi, M. E. Stroppolo, P. Cioni, A. Sergi, M. Ferrario, A. Desideri, “Dynamics-Function
Correlation in Photobacterium Leiognathi Cu,Zn Superoxide Dismutase: a Spectroscopic and
Molecular Dynamics Simulation Study”, Biophysical Journal 80 2556-2567 (2001).
6. A. Sergi, M. Gr¨uning, M. Ferrario and F. Buda, “A Density Functional Study of the PYP
Chromophore”, Journal of Physical Chemistry B 105 4386-4391 (2001).
5. A. Sergi, M. Ferrario, F. Buda and I. R. McDonald, “Structure of Phosphorus-Selenium
Glasses: Results from Ab Initio Molecular Dynamics Simulations”, Molecular Physics 98
701-707 (2000).
4. A. Sergi, M. Ferrario and D. Costa, “Reversible Integrators for Basic Extended System
Molecular Dynamics”, Molecular Physics 97 825-832 (1999).
3. A. Sergi, M. Ferrario, F. Buda and I. R. McDonald, “First Principles Simulation of Phosphorus-
Selenium Systems”, Chemical Physics Letters 259 301-306 (1996).
2. A. Sergi, M. Ferrario, S. R. Elliott and I. R. McDonald, “Molecular-Dynamics Study of the
Plastic Crystalline Phase Transition of Tetraphosphorus Triselenide”, Molecular Physics 84
727-742 (1995).
1. A. Sergi, M. Ferrario, F. Polticelli, P. O’Neill and A. Desideri, “Simulation of Superoxide-
Superoxide Dismutase Association Rate for Six Natural Variants. Comparison with the
Experimental Catalytic Rate”, Journal of Physical Chemistry 98 10554-10557 (1994).
List of Other Publications
3. A. Sergi and P. V. Giaquinta, “On computational strategies in molecular dynamics simula-
tion”, Physics Essays 20 629-640 (2007).
2. A. Sergi, “Variational Principle and phase space measure in non-canonical coordinates”, Atti
della Accademia Peloritana dei Pericolanti Classe di Scienze Fisiche, Matematiche e Naturali
83 C1A0501003 (8pp) (2005).
1. R. Kapral and A. Sergi, “Quantum-Classical Wigner-Liouville Equation”, Ukrainian Mathe-
matical Journal 57 749-756 (2005).
Book Chapters
• R. Kapral and A. Sergi, “Dynamics of Condensed Phase Proton and Electron Transfer Pro-
cesses”, in Handbook of Theoretical and Computational Nanotechnology, Eds., M. Rieth and
W. Schommers (American Scientific Publishers, Valencia CA, 2005), Vol. 1, Ch. 92.

15. A. Sergi 15
• G. Ciccotti, R. Kapral and A. Sergi, “Simulating Reactions that Occur Once in a Blue Moon”,
in Handbook of Materials Modeling, Vol I, Methods and Models. Ed. S. Yip (Springer, Berlin,
2005).
• G. Ciccotti, R. Kapral and A. Sergi, “Non-Equilibrium Molecular Dynamics”, in Handbook
of Materials Modeling, Vol I, Methods and Models. Ed. S. Yip (Springer, Berlin, 2005).
Conference Proceedings
• A. Sergi, “Sampling the Time Evolution of Mixed Quantum-Classical Systems” (colloquium
presented on 24 March 2010), Atti della Accademia Peloritana dei Pericolanti Classe di
Scienze Fisiche, Matematiche e Naturali 89 C1C8901002 (18pp) (2011).
• A. Sergi and G. S. Ezra, “Algorithms for non-Hamiltonian Dynamics” (colloquium presented
on 7 April 2010), Atti della Accademia Peloritana dei Pericolanti Classe di Scienze Fisiche,
Matematiche e Naturali 88 C1C1002002 (17pp) (2010).
• A. Sergi, “Temperature in Quantum Dynamics” (colloquium presented on 16 April 2009),
Atti della Accademia Peloritana dei Pericolanti Classe di Scienze Fisiche, Matematiche e
Naturali 87 C1C0902001 (15pp) (2009).
• A. Sergi, “Quantum Biology” (colloquium presented on 15 April 2009), Atti della Accademia
Peloritana dei Pericolanti Classe di Scienze Fisiche, Matematiche e Naturali 87 C1C0901001
(16pp) (2009).
• A. Sergi and G. Tripodi, “Il metodo della fisica e le problematiche della biologia” (conference
of 17 May 2007), Atti della Accademia Peloritana dei Pericolanti Classe di Scienze Fisiche,
Matematiche e Naturali 85 C1C0701001 (15pp) (2007).
Technical Report
• G. Fiumara, A. Sergi, G. Caristi, M. Ferrario, F. Polticelli and A. Desideri, “Brownian
Dynamics Simulation of Diffusion Controlled Reactions. A Parallel Approach Using PVM
on a RISC-Cluster”, Technical Report RT 1/204, CNR-PF “Sistemi Informatici e Calcolo
Parallelo” (1994).