Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

Journal of Chemical Physics

Volumn 143, Issue 5, 2015, Pages

  Del Ben, Mauro ^a   Hutter, Jürg ^a   VandeVondele, Joost ^b  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; APPROXIMATION ALGORITHMS; DISTRIBUTION FUNCTIONS; ELECTRON CORRELATIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; HYDROGEN; HYDROGEN BONDS; LIQUIDS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; QUANTUM THEORY; VAN DER WAALS FORCES;

DENSITY FUNCTIONAL APPROXIMATIONS; ELECTRONIC STRUCTURE THEORY; HYDROGEN BONDING INTERACTIONS; INTERMOLECULAR INTERACTIONS; MOLECULAR DYNAMICS SIMULATIONS; PLESSET PERTURBATION THEORY; RADIAL DISTRIBUTION FUNCTIONS; RANDOM PHASE APPROXIMATIONS;

STRUCTURAL PROPERTIES;

EID: 84938772065     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4927325     Document Type: Article

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168. See supplementary material at http://dx.doi.org/10.1063/1.4927325 E-JCPSA6-143-004529 for supporting information which includes running averages of the density for 14 different functionals, the corresponding O-O and O-H radial distribution functions, covergence tests of the radial distribution functions with respect to plane wave cutoff for BLYP and M06L, basis set convergence tests, k-point sampling tests, validation of the PBE and M06L energies with respect to pseudopotential and implementation, a comparison of MC and MD sampling, validation of the PWPB95-D3 implementation, detailed computational parameters, including basis sets, pseudopotentials, and various sample input files.