FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1997955430> ?p ?o ?g. }

• W1997955430 endingPage "3085" @default.
• W1997955430 startingPage "3069" @default.
• W1997955430 abstract "The Variational Monte Carlo (VMC) and Fixed-Node Diffusion Monte Carlo (FNDMC) methods have been examined, through studies on small molecules. New programs have been written which implement the (by now) standard algorithms for VMC and FNDMC. We have employed and investigated throughout our studies the accuracy of the common Slater–Jastrow trial wave function. Firstly, we have studied a range of sizes of the Jastrow correlation function of the Boys–Handy form, obtained using our optimization program with analytical derivatives of the central moments in the local energy. Secondly, we have studied the effects of Slater-type orbitals (STOs) that display the exact cusp behaviour at nuclei. The orbitals make up the all important trial determinant, which determines the fixed nodal surface. We report all-electron calculations for the ground state energies of Li2, Be2, H2O, NH3, CH4 and H2CO, in all cases but one with accuracy in excess of 95%. Finally, we report an investigation of the ground state energies, dissociation energies and ionization potentials of NH and NH+. Recent focus paid in the literature to these species allow for an extensive comparison with other ab initio methods. We obtain accurate properties for the species and reveal a favourable tendency for fixed-node and other systematic errors to cancel. As a result of our accurate predictions, we are able to obtain a value for the heat of formation of NH, which agrees to within less than 1 kcal mol−1 to other ab initio techniques and 0.2 kcal mol−1 of the experimental value." @default.
• W1997955430 created "2016-06-24" @default.
• W1997955430 creator A5013268324 @default.
• W1997955430 creator A5020057448 @default.
• W1997955430 creator A5086245095 @default.
• W1997955430 date "2006-10-10" @default.
• W1997955430 modified "2023-09-26" @default.
• W1997955430 title "Quantum Monte Carlo studies on small molecules" @default.
• W1997955430 cites W1624531027 @default.
• W1997955430 cites W1971066335 @default.
• W1997955430 cites W1977335201 @default.
• W1997955430 cites W1983067556 @default.
• W1997955430 cites W1984335894 @default.
• W1997955430 cites W1984880652 @default.
• W1997955430 cites W1987250185 @default.
• W1997955430 cites W1987705698 @default.
• W1997955430 cites W1995464323 @default.
• W1997955430 cites W1998807253 @default.
• W1997955430 cites W2000773292 @default.
• W1997955430 cites W2004333877 @default.
• W1997955430 cites W2005191305 @default.
• W1997955430 cites W2006674872 @default.
• W1997955430 cites W2016853087 @default.
• W1997955430 cites W2022950330 @default.
• W1997955430 cites W2039689372 @default.
• W1997955430 cites W2044415114 @default.
• W1997955430 cites W2048034894 @default.
• W1997955430 cites W2049244013 @default.
• W1997955430 cites W2052221716 @default.
• W1997955430 cites W2052994868 @default.
• W1997955430 cites W2056312688 @default.
• W1997955430 cites W2056635476 @default.
• W1997955430 cites W2060934448 @default.
• W1997955430 cites W2061108750 @default.
• W1997955430 cites W2069006374 @default.
• W1997955430 cites W2072808339 @default.
• W1997955430 cites W2074159188 @default.
• W1997955430 cites W2077770957 @default.
• W1997955430 cites W2077932196 @default.
• W1997955430 cites W2082041877 @default.
• W1997955430 cites W2083154452 @default.
• W1997955430 cites W2085561920 @default.
• W1997955430 cites W2092669319 @default.
• W1997955430 cites W2092965355 @default.
• W1997955430 cites W2156585315 @default.
• W1997955430 cites W3099080001 @default.
• W1997955430 cites W4241144970 @default.
• W1997955430 doi "https://doi.org/10.1080/00268970600962071" @default.
• W1997955430 hasPublicationYear "2006" @default.
• W1997955430 type Work @default.
• W1997955430 sameAs 1997955430 @default.
• W1997955430 citedByCount "8" @default.
• W1997955430 countsByYear W19979554302015 @default.
• W1997955430 crossrefType "journal-article" @default.
• W1997955430 hasAuthorship W1997955430A5013268324 @default.
• W1997955430 hasAuthorship W1997955430A5020057448 @default.
• W1997955430 hasAuthorship W1997955430A5086245095 @default.
• W1997955430 hasConcept C105795698 @default.
• W1997955430 hasConcept C111350023 @default.
• W1997955430 hasConcept C113603373 @default.
• W1997955430 hasConcept C121332964 @default.
• W1997955430 hasConcept C121864883 @default.
• W1997955430 hasConcept C147120987 @default.
• W1997955430 hasConcept C147597530 @default.
• W1997955430 hasConcept C16016025 @default.
• W1997955430 hasConcept C184779094 @default.
• W1997955430 hasConcept C185592680 @default.
• W1997955430 hasConcept C189394030 @default.
• W1997955430 hasConcept C19499675 @default.
• W1997955430 hasConcept C2781442258 @default.
• W1997955430 hasConcept C33923547 @default.
• W1997955430 hasConcept C37669827 @default.
• W1997955430 hasConcept C47833936 @default.
• W1997955430 hasConcept C62520636 @default.
• W1997955430 hasConcept C69523127 @default.
• W1997955430 hasConcept C86966772 @default.
• W1997955430 hasConceptScore W1997955430C105795698 @default.
• W1997955430 hasConceptScore W1997955430C111350023 @default.
• W1997955430 hasConceptScore W1997955430C113603373 @default.
• W1997955430 hasConceptScore W1997955430C121332964 @default.
• W1997955430 hasConceptScore W1997955430C121864883 @default.
• W1997955430 hasConceptScore W1997955430C147120987 @default.
• W1997955430 hasConceptScore W1997955430C147597530 @default.
• W1997955430 hasConceptScore W1997955430C16016025 @default.
• W1997955430 hasConceptScore W1997955430C184779094 @default.
• W1997955430 hasConceptScore W1997955430C185592680 @default.
• W1997955430 hasConceptScore W1997955430C189394030 @default.
• W1997955430 hasConceptScore W1997955430C19499675 @default.
• W1997955430 hasConceptScore W1997955430C2781442258 @default.
• W1997955430 hasConceptScore W1997955430C33923547 @default.
• W1997955430 hasConceptScore W1997955430C37669827 @default.
• W1997955430 hasConceptScore W1997955430C47833936 @default.
• W1997955430 hasConceptScore W1997955430C62520636 @default.
• W1997955430 hasConceptScore W1997955430C69523127 @default.
• W1997955430 hasConceptScore W1997955430C86966772 @default.
• W1997955430 hasIssue "19" @default.
• W1997955430 hasLocation W19979554301 @default.
• W1997955430 hasOpenAccess W1997955430 @default.

• next