Now showing items 1-4 of 4
Computer simulation of nonadiabatic dynamics by means of the quantum-classical Liouville equation.
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 ...
Constant-temperature dynamics in the Wigner representation of quantum mechanics.
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 ...
Measure-preserving and time-reversible integration algorithms for constant temperature molecular dynamics.
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 ...
Simulating thermal fluctuations in soft matter models.
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 ...