Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
- Dipartimento di Fisica, “La Sapienza” - Università di Roma, piazzale Aldo Moro 5, 00185 Rome (Italy)
- SISSA–International School for Advanced Studies, Via Bonomea 26, 34136 Trieste (Italy)
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.
- OSTI ID:
- 22415630
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 14; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3
Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties
Related Subjects
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