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Entropy 2014, 16(1), 287-321; doi:10.3390/e16010287
Article

First Principles Methods: A Perspective from Quantum Monte Carlo

1
, 2
, 3,4,*  and 2
1 Lawrence Livermore National Laboratory, 7000 East Ave., Livermore, CA 94550, USA 2 Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street Urbana, IL 61801-3080, USA 3 Dipartimento di Scienze Fisiche e Chimiche, Università de L'Aquila, Via Vetoio 10,L'Aquila 67100, Italy 4 Dipartimento di Fisica, Sapienza Università di Roma, P.le A. moro 2, Rome 00185, Italy
* Author to whom correspondence should be addressed.
Received: 22 September 2013 / Revised: 27 November 2013 / Accepted: 28 November 2013 / Published: 30 December 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
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Abstract

Quantum Monte Carlo methods are among the most accurate algorithms for predicting properties of general quantum systems. We briefly introduce ground state, path integral at finite temperature and coupled electron-ion Monte Carlo methods, their merits and limitations. We then discuss recent calculations using these methods for dense liquid hydrogen as it undergoes a molecular/atomic (metal/insulator) transition. We then discuss a procedure that can be used to assess electronic density functionals, which in turn can be used on a larger scale for first principles calculations and apply this technique to dense hydrogen and liquid water.
Keywords: quantum Monte Carlo; first-principles simulations; hydrogen; Coupled Electron-Ion Monte Carlo; high pressure quantum Monte Carlo; first-principles simulations; hydrogen; Coupled Electron-Ion Monte Carlo; high pressure
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Morales, M.A.; Clay, R.; Pierleoni, C.; Ceperley, D.M. First Principles Methods: A Perspective from Quantum Monte Carlo. Entropy 2014, 16, 287-321.

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