Simulation of quantum dynamics for many-body systems is an open area of research. For interacting many-body quantum systems, the computer memory necessary to perform calculations has an astronomical value, so that ...

This dissertation deals with theory and algorithms for computer simulations of classical and quantum systems in the canonical ensemble. First, the approach of Nos e-Hoover and its generalization, known as the Nos e- Hoover ...

This thesis concerns the formulation of integration algorithms for non-Hamiltonian molecular dynamics simulation at constant temperature. In particular, the constant temperature dynamics of the Nosé-Hoover, Nosé-Hoover ...

The research carried out in this work is in two parts: In the first part, we derive a configurational temperature Nosé-Hoover thermostat by reformulating the original Braga and Travis thermostat [J. Chem. Phys. 123 ...