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Ecole Doctorale des Sciences        Contrats Doctoraux                         Chimiques ED250                     2013   ...
Research subject, work plan:The PhD proposal concerns the study of ValenceBond wave functions for excited states. Thisdeve...
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PhD position is available in Theoretical Chemistry at the University of Aix-Marseille, France


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The PhD proposal concerns the study/optimization of Valence Bond wave functions for excited states. This development will contribute to enlarge the scope of VB computations to new types of electronic systems.

Prospect candidates should have a background in theoretical quantum chemistry, good knowledge of English, and enthusiasm for theoretical chemistry and computer applications. Experience with linux and programming languages (fortran, python) is desired.

Interested candidates should submit (by e-mail): a CV, grade transcripts, copies of Diploma or Master's certificates
and transcripts, short summary of Diploma or Master's thesis, copies of publications (if available) and the names of two
referees (with postal and e-mail addresses). Please, include a cover letter with a brief statement why you are interested in the position.

Prof. Dr. Stephane Humbel, Aix-Marseille University, F-13013 Marseille, France
www: then CTOM group

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PhD position is available in Theoretical Chemistry at the University of Aix-Marseille, France

  1. 1. Ecole Doctorale des Sciences Contrats Doctoraux Chimiques ED250 2013 Web site: http://www.ism2.univ-Laboratory: iSm2 cezanne.frTeam: Chimie ThéOrique et Modèles (CTOM) Head of the team: Stéphane HUMBELSupervisor: Pr Stéphane HUMBEL Email: stephane.humbel@univ-amu.frTitle: Valence Bond progresses for charge transfer systemsScientific field: Quantum ChemistryKey words: Configuration Interaction - Valence Bond - Charge transfer - FortranTo be a candidate, contact Stéphane HUMBEL: +04-91-28-86-67. Good knowledge in basis quantum chemistry and a pronouncedtaste for computer sciences and programming.The Doctoral School council will audition the best candidates during the 2nd weekof may 2013. This council will take in charge a return ticket by train (2nd class)from Paris to Marseille. Arrangements with the CTOM team might be made forthe accommodation in Marseille. "Skype auditions" are also possible.Background, Context:Major advances in ground state chemistry have benefit from the VB thinking andactual computations.[1] Among numerous successful stories, Shaik and Prossdiagrams are probably the seed of most significant results about reactivity (fromthe simple SN2 reaction, up to oxidations biochemistry). Other majorcontributions include π delocalization controversies, the resonance in bonds, oddelectron bonds, charge-shift bonds, Hydrogen bonds, etc … [2] Actual VBcomputations require "Non-Orthogonal Configuration Interactions" (NOCI). Overthe past 20 years, these approaches have gained considerable efficiency. One ofthe major conceptual advance for accuracy is the "Breathing Orbital VB" (BOVB)approach by Hiberty et al.[3] Most recent advances concerning theimplementation of VB methods have come from developments proposed andimplemented by Prof Wei Wu (Xiamen University, Peoples Republic of China).[4]Our french laboratory has been working since several years on Lewis writing ofwave functions.[5] Among other subjects we developed an education orientedthe JAVA applet HuLiS that computes "Huckel-Lewis wave functions", within thesimple Hückel hamiltonian.[6] The ab-initio version of the Lewis approach hasbeen successfully applied to a variety of systems, in organic or organometallicchemistry.[7] Despites these successes on ground state chemistry, seldom workhas been done to variationaly optimize wave functions for excited state.[8]
  2. 2. Research subject, work plan:The PhD proposal concerns the study of ValenceBond wave functions for excited states. Thisdevelopment will contribute to enlarge the scopeof VB computations to new types of electronicsystems.-I- Projected approach for Hartree-Fock and postHF wavefunctions, already implemented in our lab,shall be used for applications. These applicationsshall concern aromaticity and charge transfer ingeneral for chemically relevant systems. One ofthe interesting information brought by thisprojected approach concerns a “trust” parameterto use to compare projected, the NOCI, and the (a) (b)delocalized CASSCF-like wave functions. Figure 1 : Modification of the leading Lewis structure for-II- Implementation of a method to optimize two configurations. TheValence Bond wave functions for excited states. highest bi-occupied orbital isThis challenging part targets at adding this changed from (a) to (b). Infunctionality to the XMVB2.0 valence Bond (a) it is =C2-C3= antiprogram developed by Prof W. Wu in Xiamen bonding, while in (b) it isUniversity. This work will be made in a large part bonding. Hence, the biradicalin collaboration the Xiamen University group. Here Lewis structure shall be moreagain, the trust parameter previously define shall representative of thebe use appraise the optimized VB wave functions electronic distribution in (b)by comparison to other approaches. than in (a).Excited states are likely to exhibit a variety of electronic distributions. For someresonant or localized states, the VB wave functions can be a very good choice,reconciling accuracy and simplicity. Our approach will make a necessary linkbetween VB-CI and MO-CI descriptions. Both pure VB and Lewis-like wavefunctions will be used.References:[1] (a)S. Shaik, P. C. Hiberty, A Chemist’s Guide to Valence Bond Theory, Wiley-Interscience, NewYork 2008. (b) We recently co-organised a workshop on VB related theories : B. Braïda, E. Derat,S. Humbel, P.C Hiberty, S. Shaik ChemPhysChem 13, 4029 (2012)[2] (a) S. Shaik, A. Shurki, D. Danovich, P.C. Hiberty, Chem. Rev. 101, 1501 (2001). (b) P.C.Hiberty, S. Humbel, S. Shaik, D. Danovitch, J. Am. Chem. Soc. 117, 9003 (1995). (c) S. Shaik, P.Maître, G. Sini, P. C. Hiberty, J. Amer. Chem. Soc. 114, 7861 (1992). (d) S. Shaik, D. Danovitch,W. Wu, P. C. Hiberty, Nature Chemistry. 1, 443 (2009). (e) S. Humbel, J. Phys. Chem. A 106,5517 (2002). (f) M. Olivucci, I.N. Ragazos, F. Bernardi, M.A. Robb, J. Am. Chem. Soc. 115, 3710(1993).[3] (a) P.C. Hiberty, S. Humbel, C. Byrman, J.H. van Lenthe, J. Chem. Phys. 101, 5969 (1994). (b)P.C. Hiberty, S. Shaik J. Comp. Chem. 28, 137 (2007).[4] (a) L.C. Song, J.S. Song, Y.R. Mo, W. Wu J. Comp. Chem. 30, 399 (2009). (b) F. Ying, P. Su,Z. Chen, S. Shaik, W. Wu J. Chem. Theory Comput., 8, 1608 (2012).[5] M. Linares, B. Braïda, S. Humbel J. Phys. Chem. A 110, 2505 (2006).[6] (a) (b) Y. Carissan, D. Hagebaum-Reignier, N. Goudard, S. Humbel, J.Phys. Chem. A. 118, 13256 (2008).[7] (a) M. Linares, B. Braïda, S. Humbel Farad. Discuss. 135, 273 (2007); (b) M. Linares, S.Humbel, B. Braïda, J. Phys. Chem. A. 118, 13249 (2008); (c) M. Linares, B. Braïda, S. HumbelInorg. Chem 46, 11390 (2007).[8] See for instance (a) J. Gu, Y. Lin, B. Ma, W. Wu, S. Shaik J. Chem. Theory Comput. 4, 2101(2008). (b) High spin with D. Danovitch, S. Shaik J. Chem. Theory Comput. 6, 1479 (2010).