Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

Journal of Chemical Physics

Volumn 129, Issue 15, 2008, Pages

  Sun, Y Y ^a,b   Kim, Yong Hyun ^a   Lee, Kyuho ^a,b   Zhang, S B ^a,b  

^a NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

^b RENSSELAER POLYTECHNIC INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ATOMS; BENCHMARKING; CURVE FITTING; DATABASE SYSTEMS; DYNAMICS; FLOW INTERACTIONS; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; OLIGOMERS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; REACTION KINETICS; SULFUR COMPOUNDS; TRUCKS; VAN DER WAALS FORCES;

AB INITIO MOLECULAR DYNAMICS; ACCURATE; ATOMIC POTENTIALS; BENCHMARK DATABASES; BIOMOLECULAR SYSTEMS; CCSD; COMPUTATIONAL COSTS; COUPLED CLUSTERS; DFT CALCULATIONS; DOMINANT COMPLEXES; EFFICIENT; GENERALIZED GRADIENT APPROXIMATIONS; HYDROGEN-BONDED COMPLEXES; INTERACTION ENERGIES; LOCAL DENSITIES; MEAN ABSOLUTE DEVIATIONS; MOLECULAR SYSTEMS; ORGANIC; ORGANIC SYSTEMS; POTENTIAL ENERGY CURVES; QUANTUM SIMULATIONS; SMALL MOLECULES; TRIPLE EXCITATIONS; VAN DER WAALS INTERACTIONS; VDW INTERACTIONS;

DENSITY FUNCTIONAL THEORY;

ARTICLE; CHEMICAL MODEL; FACTUAL DATABASE; HYDROGEN BOND; QUALITY CONTROL; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY;

BENCHMARKING; DATABASES, FACTUAL; HYDROGEN BONDING; MODELS, CHEMICAL; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY;

EID: 54849411699     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2992078     Document Type: Article

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