Computational Chemistry. Computer Simulation Techniques

Name: Computational Chemistry. Computer Simulation Techniques
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Edward Timoshenko

2021년 5월 · Concise Lecture Notes in Physical Chemistry 3권 · Edward Timoshenko

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We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems and overview the major techniques. The Born-Oppenheimer approximation for electronic configurations is introduced. Classical treatment of the motion of nuclei is then considered. Potential energy surfaces, force fields, geometry optimization and energy minimisation methods are discussed. The Newton’s equations of motion and their numerical integration methods are presented with the Euler and Verlet algorithms. Calculation of various observable averages is considered in Molecular Dynamics techniques in the NVE, NVT and NPT ensembles. Brownian stochastic Dynamics and the use of random numbers generators are introduced. Equilibrium simulations based on the Monte Carlo importance sampling methods and the Metropolis algorithm are discussed. The variational approach for the Schrödinger equation and various modern Quantum Chemistry methods for the electronic configurations of atomic and molecular systems are reviewed.

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2011- Researcher, TEdQz Research after an early retirement from UCD

2005 - 2011 Senior Lecturer in Physical Chemistry, School of Chemistry and Chemical Biology, UCD

1997 College Lecturer at the Department of Chemistry, UCD

1995-97 Temporary Lecturer at UCD

1994-1995 Postdoctoral fellow at University College Dublin (UCD), Ireland

1992 M.Sc. in Physics , and 1995 Ph.D. in Theoretical Physics, both from M.V. Lomonosov Moscow State University, Russia

2011- Researcher, TEdQz Research after an early retirement from UCD 2005 - 2011 Senior Lecturer in Physical Chemistry, School of Chemistry and Chemical Biology, UCD 1997 College Lecturer at the Department of Chemistry, UCD 1995-97 Temporary Lecturer at UCD 1994-1995 Postdoctoral fellow at Unive...