Matches in SemOpenAlex for { <https://semopenalex.org/work/W2103169919> ?p ?o ?g. }
Showing items 1 to 94 of
94
with 100 items per page.
- W2103169919 endingPage "41" @default.
- W2103169919 startingPage "33" @default.
- W2103169919 abstract "We consider the role that large-scale electronic structure computations can now play in the modelling of the condensed phase. To structure our analysis, we consider four distinct ways in which today’s scientific targets can be re-scoped to take advantage of advances in computing resources: 1. Time to solution—performing the same calculation, with delivery of the simulation in shorter elapsed time; 2. Size—applying today’s methods to a more extensive problem; 3. Accuracy—replacing current physical models with more accurate ones. 4. Sampling—simultaneously studying more chemical or conformational states. Each of these offer some scientific rewards, but all present technological challenges and it is likely that a mixture of approaches will be needed to make the best use of capability computing. We discuss some aspects of our work in each of these areas, including replicated and distributed data parallel implementations of GAMESS-UK, and approaches incorporating multi-level parallelism. Examples of the latter include pathway optimization using replica methods and task farming approaches to global optimization problems. We consider a typical application of GAMESS-UK to heterogeneous catalysis, and the role that large-scale DFT vibrational frequency calculations have played in the study of partial oxidation catalysts incorporating supported VOx species. q 2006 Elsevier B.V. All rights reserved." @default.
- W2103169919 created "2016-06-24" @default.
- W2103169919 creator A5001274809 @default.
- W2103169919 creator A5042670496 @default.
- W2103169919 creator A5046067905 @default.
- W2103169919 creator A5062499887 @default.
- W2103169919 creator A5074242783 @default.
- W2103169919 creator A5082040267 @default.
- W2103169919 creator A5083869831 @default.
- W2103169919 creator A5090899548 @default.
- W2103169919 date "2006-10-01" @default.
- W2103169919 modified "2023-10-14" @default.
- W2103169919 title "Large scale electronic structure calculations in the study of the condensed phase" @default.
- W2103169919 cites W1988485815 @default.
- W2103169919 cites W2018813359 @default.
- W2103169919 cites W2021268632 @default.
- W2103169919 cites W2037993052 @default.
- W2103169919 cites W2038367018 @default.
- W2103169919 cites W2040249893 @default.
- W2103169919 cites W2041591938 @default.
- W2103169919 cites W2043033779 @default.
- W2103169919 cites W2043760657 @default.
- W2103169919 cites W2050206511 @default.
- W2103169919 cites W2050471033 @default.
- W2103169919 cites W2061525157 @default.
- W2103169919 cites W2078644085 @default.
- W2103169919 cites W2109982223 @default.
- W2103169919 cites W2122399501 @default.
- W2103169919 cites W2122427541 @default.
- W2103169919 cites W2122991752 @default.
- W2103169919 cites W2141809840 @default.
- W2103169919 cites W2149848606 @default.
- W2103169919 cites W2150871235 @default.
- W2103169919 cites W2157991230 @default.
- W2103169919 cites W2162166182 @default.
- W2103169919 cites W4244469627 @default.
- W2103169919 cites W4248885950 @default.
- W2103169919 cites W94042050 @default.
- W2103169919 doi "https://doi.org/10.1016/j.theochem.2006.04.040" @default.
- W2103169919 hasPublicationYear "2006" @default.
- W2103169919 type Work @default.
- W2103169919 sameAs 2103169919 @default.
- W2103169919 citedByCount "5" @default.
- W2103169919 countsByYear W21031699192018 @default.
- W2103169919 crossrefType "journal-article" @default.
- W2103169919 hasAuthorship W2103169919A5001274809 @default.
- W2103169919 hasAuthorship W2103169919A5042670496 @default.
- W2103169919 hasAuthorship W2103169919A5046067905 @default.
- W2103169919 hasAuthorship W2103169919A5062499887 @default.
- W2103169919 hasAuthorship W2103169919A5074242783 @default.
- W2103169919 hasAuthorship W2103169919A5082040267 @default.
- W2103169919 hasAuthorship W2103169919A5083869831 @default.
- W2103169919 hasAuthorship W2103169919A5090899548 @default.
- W2103169919 hasBestOaLocation W21031699192 @default.
- W2103169919 hasConcept C121332964 @default.
- W2103169919 hasConcept C121864883 @default.
- W2103169919 hasConcept C192562407 @default.
- W2103169919 hasConcept C26873012 @default.
- W2103169919 hasConcept C2778755073 @default.
- W2103169919 hasConcept C44280652 @default.
- W2103169919 hasConcept C61696701 @default.
- W2103169919 hasConcept C62520636 @default.
- W2103169919 hasConcept C86025842 @default.
- W2103169919 hasConceptScore W2103169919C121332964 @default.
- W2103169919 hasConceptScore W2103169919C121864883 @default.
- W2103169919 hasConceptScore W2103169919C192562407 @default.
- W2103169919 hasConceptScore W2103169919C26873012 @default.
- W2103169919 hasConceptScore W2103169919C2778755073 @default.
- W2103169919 hasConceptScore W2103169919C44280652 @default.
- W2103169919 hasConceptScore W2103169919C61696701 @default.
- W2103169919 hasConceptScore W2103169919C62520636 @default.
- W2103169919 hasConceptScore W2103169919C86025842 @default.
- W2103169919 hasIssue "1-3" @default.
- W2103169919 hasLocation W21031699191 @default.
- W2103169919 hasLocation W21031699192 @default.
- W2103169919 hasOpenAccess W2103169919 @default.
- W2103169919 hasPrimaryLocation W21031699191 @default.
- W2103169919 hasRelatedWork W1976017160 @default.
- W2103169919 hasRelatedWork W2015849938 @default.
- W2103169919 hasRelatedWork W2062145097 @default.
- W2103169919 hasRelatedWork W2062202252 @default.
- W2103169919 hasRelatedWork W2168780059 @default.
- W2103169919 hasRelatedWork W2171271708 @default.
- W2103169919 hasRelatedWork W2261558448 @default.
- W2103169919 hasRelatedWork W2767315981 @default.
- W2103169919 hasRelatedWork W390875514 @default.
- W2103169919 hasRelatedWork W4383987384 @default.
- W2103169919 hasVolume "771" @default.
- W2103169919 isParatext "false" @default.
- W2103169919 isRetracted "false" @default.
- W2103169919 magId "2103169919" @default.
- W2103169919 workType "article" @default.