Join us for an insightful and groundbreaking presentation on Quantum Computational Chemistry, a cutting-edge field that is transforming the way we understand and predict the behavior of molecules at the quantum level. This presentation will delve into the fascinating world of quantum computing and its revolutionary impact on chemistry and material science.Quantum Computational Chemistry Presentation Highlights: Quantum Mechanics Unveiled: Gain a fundamental understanding of quantum mechanics and its significance in the realm of computational chemistry. Explore how quantum computing harnesses the peculiarities of quantum states to outperform classical computers in solving complex chemical problems. Applications and Challenges: Discover a myriad of applications where quantum computational chemistry is making a significant impact, from drug discovery and materials design to catalysis and energy storage. Understand the current challenges and limitations in the field and the ongoing efforts to overcome them. Quantum Algorithms: Delve into the world of quantum algorithms tailored for chemical simulations, such as the Variational Quantum Eigensolver (VQE) and Quantum Phase Estimation (QPE). Explore how these algorithms can efficiently calculate molecular properties and energy levels. Case Studies: Explore real-world case studies showcasing the potential of quantum computational chemistry, including the simulation of complex molecules and their reactions. Understand how this technology is paving the way for more accurate and faster simulations in scientific research. Future Prospects: Gain insight into the future of quantum computational chemistry and its role in accelerating scientific discovery and innovation. Discuss the commercial and research implications of this transformative technology. Q&A Session: Engage with our expert presenter and ask your burning questions about quantum computational chemistry. Discuss the practical implementation of quantum algorithms and the current state of quantum hardware. Whether you are a scientist, researcher, student, or simply curious about the potential of quantum computing in the field of chemistry, this presentation is designed to provide a comprehensive overview of the subject, inspiring discussions and insights into the future of quantum computational chemistry. Don't miss this opportunity to explore the frontiers of scientific exploration and innovation.

1. Computational Study Of Small Organic
Molecules using Density Functional Theory
(DFT)
Research proposal
By
Mamta Pal
Department Of Physics
University Of Lucknow, Lucknow
India

2. Introduction:-
• Quantum Mechanics: “Quantum” means smallest possible discrete unit
and “Mechanics” means motion of particles .
• Quantum Chemistry :- when we solve Chemical problem using Laws of
Quantum mechanics.
• Computational Quantum chemistry :- it involve use of computational
simulation and calculation to understand and predict the properties ad
behaviors of chemical system.
• It is widely used in drug discovery and material science .
• It predict the effectiveness and safety of new drug and design new material
with specific properties .
• Molecular modeling involve constructing and manipulating computer
generated models of molecules.
• These models used to visualize and analyze the structure and properties
of molecules simulate their behavior under different condition .

3. Quantum chemical methods:
Which make used of Quantum mechanics to model the molecular system .
• Energy and related properties of the molecules obtained by solving
Schrodinger equation.
HΨ=EΨ
This method used different types of Approximation to solve Schrodinger
equation .there are Quantum Chemical Methods are as follows :
• Ab-inito method :- “from the beginning “
Based on Schrodinger equation .
Schrodinger
equation of
molecules
Energy and the
wave function
Electron
distribution
• Semi empirical method :- Mixing of theory and experimental .
Based on Schrodinger equation (as Ab- initio ) but parameterized with
experimental values (empirical= experimental )

4. • Density Functional theory (DFT):-
• This method determines the energy of the molecule with the use of
the electron density instead of a wave function in which energy of
molecule is functional of electron density.
• This method is based on the Hohenberg-Kohn theorems.
• First Hohenberg-Kohn
theorem
• The ground state properties of a
many electron system is a unique
functional of the electron density
expressed as a Density Functional
or also known as Exchange
Correlation Functional.
•
Second Hohenberg-Kohn
theorem
• The electron density which
minimizes the energy of the overall
functional is said to be the true
electron density of the molecule.

5. Level Of Different Theory

6. Basic steps involved in Quantum Chemical
Methods
Molecular
Geometry
Choice of level of theory, basis set
Optimized Geometry
Calculation of molecular
properties
Using self
consistent
field method

7. Applications of Computational Quantum Chemistry

8. Distinct Computational Investigations:-
Question commonly investigated Computationally are-
• Molecular Geometry:- Shapes of molecules –Bond length, angle and
dihedrals.
Energy of the molecules and transition state :
• This tells us which isomer is favored at equilibrium and how fast a
reaction should go.
• Molecular Docking :-
To achieve an optimized conformation for both receptor and ligands and
the relative orientation between protein and ligand such as the free energy
of the system is minimized

9. Chemical reactivity : -
it help us know where electron are concentrated (nucleophile sites) and where
they want to go (electrophilic sites).
Potential energy surface:-
Electronic and vibrational Properties :-HOMO-LUMO , dipole moment,
polarizability, hyperpolarizability. Vibrational frequencies, IR and Raman
spectra, NMR spectra
MESP Plots:-

10. Reference:-
epgp.infilibnet.ac.in
Ira N. Levine Quantum Chemistry
Errol G. Lewars, Computational Chemistry
Slideshare.net/dft
en.wikipedia.org
anlinelibrarywifey.com
pd.chem.ucl.ac.uk
pub.asacs.org
mu.uio.no
researchgate.net/fig/dft