Numerical Algorithms applied to Computational Quantum Chemistry

3 credits · Graduate

Introduction to numerical algorithms, their application to computational quantum chemistry, and best practices for software implementation and reuse. This course covers a toolbox of useful algorithms from applied mathematics that are used in physical simulations. Illustrated via computer implementation of density functional theory for modeling chemical reaction mechanisms from quantum mechanics. Topics covered include local optimization, numerical derivatives and integration, dense linear algebra the symmetric eigenvalue problem, the singular value decomposition, and the fast Fourier transform. Students are guided through principles of procedural and object-oriented programming C++ and usage of efficient numerical libraries.