Spectral methods in computational quantum mechanics

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM(QM:MM) scheme. In its original formulation, the electrostatic interaction between the regions is included at the classical level. Here we present the extension to electronic embedding. We show how the behavior of ONIOM with electronic embedding can be more stable than QM/MM with electronic embedding. We also ...

Mathematical Methods in Quantum Mechanics

Mathematical Methods in Quantum Mechanics

Mathematical Methods in Quantum Mechanics

Semi-spectral Chebyshev method in Quantum Mechanics

Traditionally, finite differences and finite element methods have been by many regarded as the basic tools for obtaining numerical solutions in a variety of quantum mechanical problems emerging in atomic, nuclear and particle physics, astrophysics, quantum chemistry, etc. In recent years, however, an alternative technique based on the semi-spectral methods has focused considerable attention. Th...