FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2941155069> ?p ?o ?g. }

• W2941155069 endingPage "4378" @default.
• W2941155069 startingPage "4370" @default.
• W2941155069 abstract "Approaches for using diffusion Monte Carlo (DMC) to evaluate matrix elements involving two vibrational wave functions are explored. In the first part of this study, overlaps between a wave function obtained using DMC and one that can be calculated analytically are evaluated. In this case, the analytical wave function is used as the guiding function for an importance sampled DMC simulation. The accuracy of the calculated overlaps is found to depend strongly on the accuracy of the calculated descendant weights, which are obtained in the DMC simulation. While a single evaluation of the descendant weights is sufficient for obtaining projected probability amplitudes or expectation values of multiplicative operators, averages of multiple independent evaluations of the descendant weights are required to obtain accurate matrix elements. This approach is investigated for one-dimensional model systems as well as H2CO, H2D+, and D2H+. The approach is extended to the evaluation of matrix elements of the dipole moment operator between the ground state and states with one quantum of excitation in one of the OH stretching vibrations in H3O2-. For these calculations, the wave functions for both the ground and excited states are evaluated using DMC. The described methodology opens the possibility of evaluating matrix elements involving two different states, both of which are obtained using DMC." @default.
• W2941155069 created "2019-05-03" @default.
• W2941155069 creator A5011081900 @default.
• W2941155069 creator A5046613137 @default.
• W2941155069 creator A5058456160 @default.
• W2941155069 date "2019-04-25" @default.
• W2941155069 modified "2023-10-17" @default.
• W2941155069 title "Evaluation of Matrix Elements Using Diffusion Monte Carlo Wave Functions" @default.
• W2941155069 cites W1513985552 @default.
• W2941155069 cites W1532427289 @default.
• W2941155069 cites W1971066335 @default.
• W2941155069 cites W1973108338 @default.
• W2941155069 cites W1973261199 @default.
• W2941155069 cites W1975985443 @default.
• W2941155069 cites W1977164604 @default.
• W2941155069 cites W1981590156 @default.
• W2941155069 cites W1983130592 @default.
• W2941155069 cites W1984828913 @default.
• W2941155069 cites W1985175945 @default.
• W2941155069 cites W1985592171 @default.
• W2941155069 cites W1992132166 @default.
• W2941155069 cites W1992863078 @default.
• W2941155069 cites W2002405948 @default.
• W2941155069 cites W2005390823 @default.
• W2941155069 cites W2007555587 @default.
• W2941155069 cites W2008797987 @default.
• W2941155069 cites W2011218651 @default.
• W2941155069 cites W2012745039 @default.
• W2941155069 cites W2016667956 @default.
• W2941155069 cites W2016853087 @default.
• W2941155069 cites W2021429546 @default.
• W2941155069 cites W2023151520 @default.
• W2941155069 cites W2023634901 @default.
• W2941155069 cites W2025021448 @default.
• W2941155069 cites W2026803575 @default.
• W2941155069 cites W2037755324 @default.
• W2941155069 cites W2039695800 @default.
• W2941155069 cites W2048715654 @default.
• W2941155069 cites W2051792527 @default.
• W2941155069 cites W2053541442 @default.
• W2941155069 cites W2057103897 @default.
• W2941155069 cites W2060642405 @default.
• W2941155069 cites W2061620672 @default.
• W2941155069 cites W2067747677 @default.
• W2941155069 cites W2069553254 @default.
• W2941155069 cites W2078770559 @default.
• W2941155069 cites W2107053834 @default.
• W2941155069 cites W2115011443 @default.
• W2941155069 cites W2129579634 @default.
• W2941155069 cites W2151752974 @default.
• W2941155069 cites W2160665666 @default.
• W2941155069 cites W2162855657 @default.
• W2941155069 cites W2237659999 @default.
• W2941155069 cites W2319752482 @default.
• W2941155069 cites W2326186435 @default.
• W2941155069 cites W2463931031 @default.
• W2941155069 cites W2740050601 @default.
• W2941155069 cites W2788532304 @default.
• W2941155069 cites W3098428593 @default.
• W2941155069 cites W4296025716 @default.
• W2941155069 doi "https://doi.org/10.1021/acs.jpca.8b11213" @default.
• W2941155069 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31021632" @default.
• W2941155069 hasPublicationYear "2019" @default.
• W2941155069 type Work @default.
• W2941155069 sameAs 2941155069 @default.
• W2941155069 citedByCount "4" @default.
• W2941155069 countsByYear W29411550692019 @default.
• W2941155069 countsByYear W29411550692021 @default.
• W2941155069 countsByYear W29411550692022 @default.
• W2941155069 crossrefType "journal-article" @default.
• W2941155069 hasAuthorship W2941155069A5011081900 @default.
• W2941155069 hasAuthorship W2941155069A5046613137 @default.
• W2941155069 hasAuthorship W2941155069A5058456160 @default.
• W2941155069 hasConcept C104317684 @default.
• W2941155069 hasConcept C105795698 @default.
• W2941155069 hasConcept C106487976 @default.
• W2941155069 hasConcept C111350023 @default.
• W2941155069 hasConcept C113603373 @default.
• W2941155069 hasConcept C121332964 @default.
• W2941155069 hasConcept C121864883 @default.
• W2941155069 hasConcept C13153151 @default.
• W2941155069 hasConcept C134306372 @default.
• W2941155069 hasConcept C14036430 @default.
• W2941155069 hasConcept C147597530 @default.
• W2941155069 hasConcept C158448853 @default.
• W2941155069 hasConcept C16016025 @default.
• W2941155069 hasConcept C17020691 @default.
• W2941155069 hasConcept C173523689 @default.
• W2941155069 hasConcept C178790620 @default.
• W2941155069 hasConcept C181500209 @default.
• W2941155069 hasConcept C185592680 @default.
• W2941155069 hasConcept C19499675 @default.
• W2941155069 hasConcept C33923547 @default.
• W2941155069 hasConcept C42747912 @default.
• W2941155069 hasConcept C43617362 @default.
• W2941155069 hasConcept C47833936 @default.
• W2941155069 hasConcept C55493867 @default.
• W2941155069 hasConcept C62520636 @default.

• next