About: Molecular dynamics of polarizable models

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.cecam.org/workshop-4-382.html?presentation_id=4037
Description	In the theoretical part of my contribution I will introduce the Always Stable Predictor-Corrector (ASPC) method. It is suitable for integrating the equations of motion with a right-hand side containing an implicit equation of a self-consistent field (SCF) type, like calculation of induced dipoles. The method combines two principles: stability (errors decay while propagating to next steps) and time reversibility of a sufficiently high order (energy conservation). The method is locally of second order. It contains one mixing (damping) parameter which can be chosen so that the method is always stable for a converging SCF or optimized to convergence properties of given system. Higher-order but only partially stable schemes are also discussed. The ASPC method can be written both in a history form and Gear notation. The ASPC method is tested using polarizable water and compared with the full iteration method with a predictor an the extended Lagrangian (Car-Parrinello-like) method. Accuracy and efficiency In the theoretical part of my contribution I will introduce the Always Stable Predictor-Corrector (ASPC) method. It is suitable for integrating the equations of motion with a right-hand side containing an implicit equation of a self-consistent field (SCF) type, like calculation of induced dipoles. The method combines two principles: stability (errors decay while propagating to next steps) and time reversibility of a sufficiently high order (energy conservation). The method is locally of second order. It contains one mixing (damping) parameter which can be chosen so that the method is always stable for a converging SCF or optimized to convergence properties of given system. Higher-order but only partially stable schemes are also discussed. The ASPC method can be written both in a history form and Gear notation. The ASPC method is tested using polarizable water and compared with the full iteration method with a predictor an the extended Lagrangian (Car-Parrinello-like) method. Accuracy and efficiency (en)
Title	Molecular dynamics of polarizable models Molecular dynamics of polarizable models (en)
skos:prefLabel	Molecular dynamics of polarizable models Molecular dynamics of polarizable models (en)
skos:notation	RIV/60461373:22340/10:00023317!RIV11-GA0-22340___
http://linked.open...avai/riv/aktivita	P S
http://linked.open...avai/riv/aktivity	P(GA203/07/1006), P(GAP208/10/1724), P(LC512), S
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Kolafa, Jiří
http://linked.open.../riv/druhVysledku	A(V) - Audiovizuální tvorba se vzdáleným přístupem
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	272378
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/10:00023317
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular dynamics; polarizability; ASPC (en)
http://linked.open.../riv/klicoveSlovo	ASPC molecular dynamics polarizability
http://linked.open...i/riv/kodPristupu	V
http://linked.open...ontrolniKodProRIV	[2FC1EF852DB1]
http://linked.open...i/riv/mistoVydani	Lausanne
http://linked.open...telVyzkumneZpravy	Centre Européen de Calcul Atomique et Moléculaire
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants Center for biomolecules and complex molecular systems Combined experimental and theoretical investigation of the structure of ionic liquid surfaces and interfaces
http://linked.open...UplatneniVysledku	2010
http://linked.open...iv/tvurceVysledku	Kolafa, Jiří
http://localhost/t...ganizacniJednotka	22340

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