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Computer Simulation of LiquidsSecond Edition$
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Michael P. Allen and Dominic J. Tildesley

Print publication date: 2017

Print ISBN-13: 9780198803195

Published to Oxford Scholarship Online: November 2017

DOI: 10.1093/oso/9780198803195.001.0001

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Quantum simulations

Quantum simulations

Chapter:
(p.406) 13 Quantum simulations
Source:
Computer Simulation of Liquids
Author(s):

Michael P. Allen

Dominic J. Tildesley

Publisher:
Oxford University Press
DOI:10.1093/oso/9780198803195.003.0013

This chapter covers the introduction of quantum mechanics into computer simulation methods. The chapter begins by explaining how electronic degrees of freedom may be handled in an ab initio fashion and how the resulting forces are included in the classical dynamics of the nuclei. The technique for combining the ab initio molecular dynamics of a small region, with classical dynamics or molecular mechanics applied to the surrounding environment, is explained. There is a section on handling quantum degrees of freedom, such as low-mass nuclei, by discretized path integral methods, complete with practical code examples. The problem of calculating quantum time correlation functions is addressed. Ground-state quantum Monte Carlo methods are explained, and the chapter concludes with a forward look to the future development of such techniques particularly to systems that include excited electronic states.

Keywords:   Ab-initio-molecular-dynamics, Car–Parrinello-dynamics, Born–Oppenheimer-dynamics, density-functionaltheory, quantum-mechanics–molecular-mechanics, path-integral, quantum-random-walk, surface hopping

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