FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4316014973> ?p ?o ?g. }

• W4316014973 abstract "Interpolating a density matrix from a set of known density matrices is not a trivial task. This is because a linear combination of density matrices does not necessarily correspond to another density matrix. In this Communication, density matrices are examined as objects of a Grassmann manifold. Although this manifold is not a vector space, its tangent space is a vector space. As a result, one can map the density matrices on this manifold to their corresponding vectors in the tangent space and then perform interpolations on that tangent space. The resulting interpolated vector can be mapped back to the Grassmann manifold, which can then be utilized (1) as an optimal initial guess for a self-consistent field (SCF) calculation or (2) to derive energy directly without time-consuming SCF iterations. Such a promising approach is denoted as Grassmann interpolation (G-Int). The hydrogen molecule has been used to illustrate that the described interpolated method in this work preserves the essential attributes of a density matrix. For phosphorus mononitride and ferrocene, it was demonstrated numerically that reference points for the definition of the corresponding tangent spaces can be chosen arbitrarily. In addition, the interpolated density matrices provide a superior and essentially converged initial guess for an SCF calculation to make the SCF procedure itself unnecessary. Finally, this accurate, efficient, robust, and systematically improved G-Int strategy has been used for the first time to generate highly accurate potential energy surfaces with fine details for the difficult case, ferrocene." @default.
• W4316014973 created "2023-01-14" @default.
• W4316014973 creator A5055694085 @default.
• W4316014973 creator A5058617942 @default.
• W4316014973 date "2023-02-06" @default.
• W4316014973 modified "2023-09-23" @default.
• W4316014973 title "Generating accurate density matrices on the tangent space of a Grassmann manifold" @default.
• W4316014973 cites W1513923893 @default.
• W4316014973 cites W1708984004 @default.
• W4316014973 cites W1964356369 @default.
• W4316014973 cites W1966182479 @default.
• W4316014973 cites W1972315278 @default.
• W4316014973 cites W1973787174 @default.
• W4316014973 cites W1979949205 @default.
• W4316014973 cites W1982497888 @default.
• W4316014973 cites W1983194707 @default.
• W4316014973 cites W1984524211 @default.
• W4316014973 cites W1986751761 @default.
• W4316014973 cites W1994352589 @default.
• W4316014973 cites W2010660689 @default.
• W4316014973 cites W2011079470 @default.
• W4316014973 cites W2013183108 @default.
• W4316014973 cites W2013791563 @default.
• W4316014973 cites W2014209007 @default.
• W4316014973 cites W2021160148 @default.
• W4316014973 cites W2021231925 @default.
• W4316014973 cites W2025520081 @default.
• W4316014973 cites W2045512849 @default.
• W4316014973 cites W2049043881 @default.
• W4316014973 cites W2053121933 @default.
• W4316014973 cites W2062123507 @default.
• W4316014973 cites W2103741036 @default.
• W4316014973 cites W2110769624 @default.
• W4316014973 cites W2132354558 @default.
• W4316014973 cites W2133916062 @default.
• W4316014973 cites W2230728100 @default.
• W4316014973 cites W2274593629 @default.
• W4316014973 cites W2318422058 @default.
• W4316014973 cites W2333406090 @default.
• W4316014973 cites W2535527833 @default.
• W4316014973 cites W3009286841 @default.
• W4316014973 cites W3033479233 @default.
• W4316014973 cites W3090555547 @default.
• W4316014973 cites W3095520342 @default.
• W4316014973 cites W3193988690 @default.
• W4316014973 cites W3203508663 @default.
• W4316014973 cites W3209251462 @default.
• W4316014973 cites W4285727528 @default.
• W4316014973 doi "https://doi.org/10.1063/5.0137775" @default.
• W4316014973 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36754784" @default.
• W4316014973 hasPublicationYear "2023" @default.
• W4316014973 type Work @default.
• W4316014973 citedByCount "1" @default.
• W4316014973 countsByYear W43160149732023 @default.
• W4316014973 crossrefType "journal-article" @default.
• W4316014973 hasAuthorship W4316014973A5055694085 @default.
• W4316014973 hasAuthorship W4316014973A5058617942 @default.
• W4316014973 hasBestOaLocation W43160149731 @default.
• W4316014973 hasConcept C104114177 @default.
• W4316014973 hasConcept C106487976 @default.
• W4316014973 hasConcept C121332964 @default.
• W4316014973 hasConcept C127413603 @default.
• W4316014973 hasConcept C134306372 @default.
• W4316014973 hasConcept C135628077 @default.
• W4316014973 hasConcept C137800194 @default.
• W4316014973 hasConcept C138187205 @default.
• W4316014973 hasConcept C14198674 @default.
• W4316014973 hasConcept C157157409 @default.
• W4316014973 hasConcept C162929932 @default.
• W4316014973 hasConcept C178295079 @default.
• W4316014973 hasConcept C185592680 @default.
• W4316014973 hasConcept C202444582 @default.
• W4316014973 hasConcept C2524010 @default.
• W4316014973 hasConcept C33923547 @default.
• W4316014973 hasConcept C43617362 @default.
• W4316014973 hasConcept C47890412 @default.
• W4316014973 hasConcept C529865628 @default.
• W4316014973 hasConcept C56911000 @default.
• W4316014973 hasConcept C62520636 @default.
• W4316014973 hasConcept C74650414 @default.
• W4316014973 hasConcept C78519656 @default.
• W4316014973 hasConcept C84114770 @default.
• W4316014973 hasConcept C9652623 @default.
• W4316014973 hasConcept C97355855 @default.
• W4316014973 hasConceptScore W4316014973C104114177 @default.
• W4316014973 hasConceptScore W4316014973C106487976 @default.
• W4316014973 hasConceptScore W4316014973C121332964 @default.
• W4316014973 hasConceptScore W4316014973C127413603 @default.
• W4316014973 hasConceptScore W4316014973C134306372 @default.
• W4316014973 hasConceptScore W4316014973C135628077 @default.
• W4316014973 hasConceptScore W4316014973C137800194 @default.
• W4316014973 hasConceptScore W4316014973C138187205 @default.
• W4316014973 hasConceptScore W4316014973C14198674 @default.
• W4316014973 hasConceptScore W4316014973C157157409 @default.
• W4316014973 hasConceptScore W4316014973C162929932 @default.
• W4316014973 hasConceptScore W4316014973C178295079 @default.
• W4316014973 hasConceptScore W4316014973C185592680 @default.
• W4316014973 hasConceptScore W4316014973C202444582 @default.
• W4316014973 hasConceptScore W4316014973C2524010 @default.
• W4316014973 hasConceptScore W4316014973C33923547 @default.

• next