About: Pair Approximation for Polarization Interaction and Adiabatic Nuclear and Electronic Sampling Method for Fluids with Dipole Polarizability.

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About: Pair Approximation for Polarization Interaction and Adiabatic Nuclear and Electronic Sampling Method for Fluids with Dipole Polarizability. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The adiabatic nuclear and electronic sampling method (ANES), originally formulated as an efficient Monte Carlo algorithm for systems with fluctuating charges, is applied to simulation of a polarizable water model with induced dipole moments. Structural, thermodynamic and dipolar properties obtained by ANES and a newer algorithm, the pair approximation for polarization interaction (PAPI), are compared with full iteration. With the best parameters, the inaccuracy of both approximate methods was found to be comparable to the uncertainty of the full iteration. The PAPI method with iteration radius equal to the second minimum of oxygen-oxygen correlation function is, depending on the convergence tolerance, 10-15 times faster than the full iteration for 2molecules, yields very accurate structure and thermodynamics with deviation about 0.3 . When the iteration radius is increased to the cutoff distance, exact results are recovered at the cost of decreased efficiency. The ANES method with small nuclear displa The adiabatic nuclear and electronic sampling method (ANES), originally formulated as an efficient Monte Carlo algorithm for systems with fluctuating charges, is applied to simulation of a polarizable water model with induced dipole moments. Structural, thermodynamic and dipolar properties obtained by ANES and a newer algorithm, the pair approximation for polarization interaction (PAPI), are compared with full iteration. With the best parameters, the inaccuracy of both approximate methods was found to be comparable to the uncertainty of the full iteration. The PAPI method with iteration radius equal to the second minimum of oxygen-oxygen correlation function is, depending on the convergence tolerance, 10-15 times faster than the full iteration for 2molecules, yields very accurate structure and thermodynamics with deviation about 0.3 . When the iteration radius is increased to the cutoff distance, exact results are recovered at the cost of decreased efficiency. The ANES method with small nuclear displa (en)
Title	Pair Approximation for Polarization Interaction and Adiabatic Nuclear and Electronic Sampling Method for Fluids with Dipole Polarizability. Pair Approximation for Polarization Interaction and Adiabatic Nuclear and Electronic Sampling Method for Fluids with Dipole Polarizability. (en)
skos:prefLabel	Pair Approximation for Polarization Interaction and Adiabatic Nuclear and Electronic Sampling Method for Fluids with Dipole Polarizability. Pair Approximation for Polarization Interaction and Adiabatic Nuclear and Electronic Sampling Method for Fluids with Dipole Polarizability. (en)
skos:notation	RIV/67985858:_____/02:27020237!RIV/2003/AV0/A27003/N
http://linked.open.../vavai/riv/strany	2703;2717
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z4072921)
http://linked.open...iv/cisloPeriodika	16
http://linked.open...vai/riv/dodaniDat	2003
http://linked.open...aciTvurceVysledku	Předota, Milan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	657672
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/02:27020237
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	polarization interaction; Monte Carlo (en)
http://linked.open.../riv/klicoveSlovo	Monte Carlo polarization interaction
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[90F05DD959E6]
http://linked.open...i/riv/nazevZdroje	Molecular Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	100
http://linked.open...iv/tvurceVysledku	Předota, Milan Cummings, P. T. Chialvo, A. A.
http://linked.open...n/vavai/riv/zamer	Theoretical fundamentals of chemical processes: equilibrium and dynamic behavior of multiphase reacting systems
issn	0026-8976
number of pages	15 (xsd:int)

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