FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4309406653> ?p ?o ?g. }

• W4309406653 abstract "To circumvent a potentially dense two-body interaction tensor and obtain lower asymptotic costs for quantum simulations of chemistry, the discontinuous Galerkin (DG) basis set with a rectangular partitioning strategy was recently introduced [McClean et al, New J. Phys. 22, 093015, 2020]. We propose and numerically scrutinize a more general DG basis set construction based on a Voronoi decomposition with respect to the nuclear coordinates. This allows the construction of DG basis sets for arbitrary molecular and crystalline configurations. We here employ the planewave dual basis set as primitive basis set in the supercell model; as a set of grid-based nascent delta functions, the planewave dual functions provide sufficient flexibility for the Voronoi partitioning. The presented implementation of this DG-Voronoi approach is in Python and solely based on PySCF. We numerically investigate the performance, at the mean-field and correlated level of theory for quasi-1D, quasi-2D and fully 3D systems, and exemplify the application to crystalline systems." @default.
• W4309406653 created "2022-11-27" @default.
• W4309406653 creator A5010345518 @default.
• W4309406653 creator A5015860750 @default.
• W4309406653 creator A5079097942 @default.
• W4309406653 date "2022-11-19" @default.
• W4309406653 modified "2023-10-16" @default.
• W4309406653 title "Discontinuous Galerkin method with Voronoi partitioning for quantum simulation of chemistry" @default.
• W4309406653 cites W1758621580 @default.
• W4309406653 cites W1989060947 @default.
• W4309406653 cites W2006572775 @default.
• W4309406653 cites W2029725158 @default.
• W4309406653 cites W2039001221 @default.
• W4309406653 cites W2042431497 @default.
• W4309406653 cites W2058363175 @default.
• W4309406653 cites W2069006374 @default.
• W4309406653 cites W2072252237 @default.
• W4309406653 cites W2083222334 @default.
• W4309406653 cites W2086310984 @default.
• W4309406653 cites W2097174474 @default.
• W4309406653 cites W2105564187 @default.
• W4309406653 cites W2107293662 @default.
• W4309406653 cites W2325131227 @default.
• W4309406653 cites W2761673598 @default.
• W4309406653 cites W2769838435 @default.
• W4309406653 cites W3036040032 @default.
• W4309406653 cites W3103290777 @default.
• W4309406653 cites W3104346953 @default.
• W4309406653 cites W3106047133 @default.
• W4309406653 cites W4254229900 @default.
• W4309406653 cites W4300926135 @default.
• W4309406653 doi "https://doi.org/10.1007/s40687-022-00365-9" @default.
• W4309406653 hasPublicationYear "2022" @default.
• W4309406653 type Work @default.
• W4309406653 citedByCount "1" @default.
• W4309406653 countsByYear W43094066532023 @default.
• W4309406653 crossrefType "journal-article" @default.
• W4309406653 hasAuthorship W4309406653A5010345518 @default.
• W4309406653 hasAuthorship W4309406653A5015860750 @default.
• W4309406653 hasAuthorship W4309406653A5079097942 @default.
• W4309406653 hasBestOaLocation W43094066532 @default.
• W4309406653 hasConcept C11413529 @default.
• W4309406653 hasConcept C121332964 @default.
• W4309406653 hasConcept C12426560 @default.
• W4309406653 hasConcept C124504099 @default.
• W4309406653 hasConcept C125269122 @default.
• W4309406653 hasConcept C134306372 @default.
• W4309406653 hasConcept C135628077 @default.
• W4309406653 hasConcept C152365726 @default.
• W4309406653 hasConcept C154945302 @default.
• W4309406653 hasConcept C187691185 @default.
• W4309406653 hasConcept C24881265 @default.
• W4309406653 hasConcept C2524010 @default.
• W4309406653 hasConcept C33923547 @default.
• W4309406653 hasConcept C41008148 @default.
• W4309406653 hasConcept C5917680 @default.
• W4309406653 hasConcept C62520636 @default.
• W4309406653 hasConcept C65956243 @default.
• W4309406653 hasConcept C89600930 @default.
• W4309406653 hasConcept C92244383 @default.
• W4309406653 hasConcept C97355855 @default.
• W4309406653 hasConceptScore W4309406653C11413529 @default.
• W4309406653 hasConceptScore W4309406653C121332964 @default.
• W4309406653 hasConceptScore W4309406653C12426560 @default.
• W4309406653 hasConceptScore W4309406653C124504099 @default.
• W4309406653 hasConceptScore W4309406653C125269122 @default.
• W4309406653 hasConceptScore W4309406653C134306372 @default.
• W4309406653 hasConceptScore W4309406653C135628077 @default.
• W4309406653 hasConceptScore W4309406653C152365726 @default.
• W4309406653 hasConceptScore W4309406653C154945302 @default.
• W4309406653 hasConceptScore W4309406653C187691185 @default.
• W4309406653 hasConceptScore W4309406653C24881265 @default.
• W4309406653 hasConceptScore W4309406653C2524010 @default.
• W4309406653 hasConceptScore W4309406653C33923547 @default.
• W4309406653 hasConceptScore W4309406653C41008148 @default.
• W4309406653 hasConceptScore W4309406653C5917680 @default.
• W4309406653 hasConceptScore W4309406653C62520636 @default.
• W4309406653 hasConceptScore W4309406653C65956243 @default.
• W4309406653 hasConceptScore W4309406653C89600930 @default.
• W4309406653 hasConceptScore W4309406653C92244383 @default.
• W4309406653 hasConceptScore W4309406653C97355855 @default.
• W4309406653 hasFunder F4320306076 @default.
• W4309406653 hasFunder F4320306084 @default.
• W4309406653 hasFunder F4320332467 @default.
• W4309406653 hasIssue "4" @default.
• W4309406653 hasLocation W43094066531 @default.
• W4309406653 hasLocation W43094066532 @default.
• W4309406653 hasOpenAccess W4309406653 @default.
• W4309406653 hasPrimaryLocation W43094066531 @default.
• W4309406653 hasRelatedWork W1969666510 @default.
• W4309406653 hasRelatedWork W2009846017 @default.
• W4309406653 hasRelatedWork W2104743704 @default.
• W4309406653 hasRelatedWork W2141059065 @default.
• W4309406653 hasRelatedWork W2207490187 @default.
• W4309406653 hasRelatedWork W2806157003 @default.
• W4309406653 hasRelatedWork W2901068867 @default.
• W4309406653 hasRelatedWork W2963561999 @default.
• W4309406653 hasRelatedWork W2969319526 @default.
• W4309406653 hasRelatedWork W4309406653 @default.
• W4309406653 hasVolume "9" @default.

• next