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First Principles Methods: A Perspective from Quantum Monte Carlo
Lawrence Livermore National Laboratory, 7000 East Ave., Livermore, CA 94550, USA
Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street Urbana, IL 61801-3080, USA
Dipartimento di Scienze Fisiche e Chimiche, Università de L'Aquila, Via Vetoio 10,L'Aquila 67100, Italy
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; in revised form: 27 November 2013 / Accepted: 28 November 2013 / Published: 30 December 2013
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
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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.
Morales MA, Clay R, Pierleoni C, Ceperley DM. First Principles Methods: A Perspective from Quantum Monte Carlo. Entropy. 2014; 16(1):287-321.
Morales, Miguel A.; Clay, Raymond; Pierleoni, Carlo; Ceperley, David M. 2014. "First Principles Methods: A Perspective from Quantum Monte Carlo." Entropy 16, no. 1: 287-321.