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Title: Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems.
Authors:
 [1] ;  [2] ; ; ;  [3] ;  [4] ;  [1] ;  [4]
  1. Dipartimento di Fisica, “La Sapienza” - Università di Roma, piazzale Aldo Moro 5, 00185 Rome (Italy)
  2. (United Kingdom)
  3. SISSA–International School for Advanced Studies, Via Bonomea 26, 34136 Trieste (Italy)
  4. (Italy)
Publication Date:
OSTI Identifier:
22415630
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 14; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHEMICAL REACTIONS; DENSITY FUNCTIONAL METHOD; LIQUIDS; MANY-BODY PROBLEM; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; NEUTRON DIFFRACTION; OXYGEN; POTENTIAL ENERGY; SPATIAL DISTRIBUTION; SUPERCOMPUTERS; SURFACES; TEMPERATURE RANGE 0273-0400 K; WATER; WAVE FUNCTIONS