About: Parallel low-memory quasi-Newton optimization algorithm for molecular structure

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Parallel low-memory quasi-Newton optimization algorithm for molecular structure Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We present a novel parallel gradient optimization algorithm designed for the optimization of molecular geometry - the parallel preconditioned LBFGS (PP-LBFGS) method. In each step, several additional gradient calculations (performed in parallel with the calculation of the potential) are used to improve the most important elements of the Hessian. The sparsity of the connectivity matrix and the graph theory are used to estimate multiple Hessian elements from each additional gradient calculation. The simplest variant of the algorithm, which requires 4 gradient evaluations per cycle, converges 2x-4x faster than the LBFGS algorithm, depending on the size of the system. We present a novel parallel gradient optimization algorithm designed for the optimization of molecular geometry - the parallel preconditioned LBFGS (PP-LBFGS) method. In each step, several additional gradient calculations (performed in parallel with the calculation of the potential) are used to improve the most important elements of the Hessian. The sparsity of the connectivity matrix and the graph theory are used to estimate multiple Hessian elements from each additional gradient calculation. The simplest variant of the algorithm, which requires 4 gradient evaluations per cycle, converges 2x-4x faster than the LBFGS algorithm, depending on the size of the system. (en)
Title	Parallel low-memory quasi-Newton optimization algorithm for molecular structure Parallel low-memory quasi-Newton optimization algorithm for molecular structure (en)
skos:prefLabel	Parallel low-memory quasi-Newton optimization algorithm for molecular structure Parallel low-memory quasi-Newton optimization algorithm for molecular structure (en)
skos:notation	RIV/61388963:_____/13:00398455!RIV14-GA0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GP13-01214P)
http://linked.open...iv/cisloPeriodika	Oct 1
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Klemsa, Jakub Řezáč, Jan
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 organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	95298
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00398455
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	geometry optimization; parallelization; molecular graph (en)
http://linked.open.../riv/klicoveSlovo	molecular graph geometry optimization parallelization
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[40C3395EC360]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Cuby - softwarový framework pro výpočetní chemii
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	584
http://linked.open...iv/tvurceVysledku	Řezáč, Jan Klemsa, Jakub
http://linked.open...ain/vavai/riv/wos	000324860000002
issn	0009-2614
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cplett.2013.08.050

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 58 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software