Browsing Doctoral Degrees (Physics) by Subject "Molecular dynamics."
Now showing items 1-2 of 2
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Computer simulation of nonadiabatic dynamics by means of the quantum-classical Liouville equation.
(2013)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 ... -
Simulating thermal fluctuations in soft matter models.
(2015)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 ...