First Principles Methods: A Perspective from Quantum Monte Carlo

Entropy

Miguel A. Morales²  Raymond Clay¹  Carlo Pierleoni³ 

[1] Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street Urbana, IL 61801-3080, USA; E-Mails:;Lawrence Livermore National Laboratory, 7000 East Ave., Livermore, CA 94550, USA; E-Mail:;Dipartimento di Scienze Fisiche e Chimiche, Università de L’Aquila, Via Vetoio 10, L’Aquila 67100, Italy

关键词: quantum Monte Carlo;    first-principles simulations;    hydrogen;    Coupled Electron-Ion Monte Carlo;    high pressure;   

DOI  :  10.3390/e16010287

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland