Computational Chemistry. Computer Simulation Techniques
May 2021 · Concise Lecture Notes in Physical Chemistry Book 3 · Edward Timoshenko
5.0star
3 reviewsreport
Ebook
32
Pages
family_home
Eligible
info
reportRatings and reviews aren’t verified Learn More
About this ebook
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.
Ratings and reviews
5.0
3 reviews
Yuriy Kuznetsov
- Flag inappropriate
July 27, 2022
Born-Oppenheimer approximation for electronic configurations is introduced. Classical treatment of the motion of nuclei is then considered. Potential energy surfaces, force fields, and geometry optimisation and energy minimisation methods are discussed Brownian Dynamics. The course is useful for those studying Quantum Chemistry, as well as interested in future work on computer simulations of condensed matter systems and on computer aided pharmaceutical drug design.
Yuri KuzTV
- Flag inappropriate
October 7, 2023
A great introduction to Computer Simulations techniques for Chemistry and Physics students
About the author
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
Rate this ebook
Tell us what you think.
Reading information
Smartphones and tablets
Install the Google Play Books app for Android and iPad/iPhone. It syncs automatically with your account and allows you to read online or offline wherever you are.
Laptops and computers
You can listen to audiobooks purchased on Google Play using your computer's web browser.
eReaders and other devices
To read on e-ink devices like Kobo eReaders, you'll need to download a file and transfer it to your device. Follow the detailed Help Center instructions to transfer the files to supported eReaders.
