FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1984335894> ?p ?o ?g. }

• W1984335894 endingPage "2409" @default.
• W1984335894 startingPage "2399" @default.
• W1984335894 abstract "Abstract In this combination of review and new science, we shall look at Density Functional Theory (DFT) and the Quantum Monte Carlo (QMC) method. For DFT, we shall (i) discuss the inadequacy of the Uniform Electron Gas model for chemistry (ii) examine Generalized Gradient Approximation (GGA) exchange functionals (iii) understand that they introduce left–right correlation for molecules (iv) argue that the functionals BLYP and OLYP are parameter-free for molecules (v) look at the ‘remarkable’ performance of these local functionals in the prediction of binding energies (vii) discuss hybrid functionals, and show how they can be improved through the introduction of an Ewald partitioning of 1/r 12, already examined by Hirao, Savin and Gill (viii) show that our new functional CAM-B3LYP offers good energetics as well as good charge transfer excitation energies, already shown by Hirao. For QMC, concentrating on the Diffusion Monte Carlo approach, we shall (i) relate the trial wavefunction to the transcorrelated wavefunction, and look again at the transcorrelated method, (ii) look at the nodal surfaces of the trial wavefunction, demonstrating in particular that the use of finite basis sets in the Hartree–Fock method necessarily introduces ‘spurious’ nodal features which probably cannot be ignored, (iii) argue that, now it is possible to perform Hartree–Fock calculations with slater-type basis sets, it is straightforwardly possible to obtain orbitals which obey the exact nuclear cusp conditions, (iv) therefore argue that these basis sets should be used in Monte Carlo studies." @default.
• W1984335894 created "2016-06-24" @default.
• W1984335894 creator A5013268324 @default.
• W1984335894 date "2004-12-10" @default.
• W1984335894 modified "2023-09-27" @default.
• W1984335894 title "The molecular physics lecture 2004: (i) Density functional theory, (ii) Quantum Monte Carlo" @default.
• W1984335894 cites W1965534445 @default.
• W1984335894 cites W1970000657 @default.
• W1984335894 cites W1977098199 @default.
• W1984335894 cites W1977335201 @default.
• W1984335894 cites W1985583109 @default.
• W1984335894 cites W1988627092 @default.
• W1984335894 cites W1991713655 @default.
• W1984335894 cites W1995070318 @default.
• W1984335894 cites W1995464323 @default.
• W1984335894 cites W1996943850 @default.
• W1984335894 cites W2021612549 @default.
• W1984335894 cites W2023271753 @default.
• W1984335894 cites W2026907619 @default.
• W1984335894 cites W2027028367 @default.
• W1984335894 cites W2028975878 @default.
• W1984335894 cites W2030108007 @default.
• W1984335894 cites W2030687437 @default.
• W1984335894 cites W2030976617 @default.
• W1984335894 cites W2035425078 @default.
• W1984335894 cites W2038533471 @default.
• W1984335894 cites W2038658325 @default.
• W1984335894 cites W2048198928 @default.
• W1984335894 cites W2054116661 @default.
• W1984335894 cites W2062852634 @default.
• W1984335894 cites W2066870295 @default.
• W1984335894 cites W2068228867 @default.
• W1984335894 cites W2074978114 @default.
• W1984335894 cites W2077528747 @default.
• W1984335894 cites W2077770957 @default.
• W1984335894 cites W2082041877 @default.
• W1984335894 cites W2085940052 @default.
• W1984335894 cites W2086458318 @default.
• W1984335894 cites W2086957099 @default.
• W1984335894 cites W2143981217 @default.
• W1984335894 cites W2148284063 @default.
• W1984335894 cites W2160765180 @default.
• W1984335894 cites W2230728100 @default.
• W1984335894 cites W4240919200 @default.
• W1984335894 cites W4245167054 @default.
• W1984335894 cites W4252515185 @default.
• W1984335894 doi "https://doi.org/10.1080/00268970412331293848" @default.
• W1984335894 hasPublicationYear "2004" @default.
• W1984335894 type Work @default.
• W1984335894 sameAs 1984335894 @default.
• W1984335894 citedByCount "34" @default.
• W1984335894 countsByYear W19843358942012 @default.
• W1984335894 countsByYear W19843358942013 @default.
• W1984335894 countsByYear W19843358942014 @default.
• W1984335894 countsByYear W19843358942015 @default.
• W1984335894 countsByYear W19843358942017 @default.
• W1984335894 countsByYear W19843358942018 @default.
• W1984335894 countsByYear W19843358942019 @default.
• W1984335894 countsByYear W19843358942020 @default.
• W1984335894 countsByYear W19843358942021 @default.
• W1984335894 countsByYear W19843358942022 @default.
• W1984335894 countsByYear W19843358942023 @default.
• W1984335894 crossrefType "journal-article" @default.
• W1984335894 hasAuthorship W1984335894A5013268324 @default.
• W1984335894 hasConcept C104970782 @default.
• W1984335894 hasConcept C105795698 @default.
• W1984335894 hasConcept C111350023 @default.
• W1984335894 hasConcept C113603373 @default.
• W1984335894 hasConcept C121332964 @default.
• W1984335894 hasConcept C121864883 @default.
• W1984335894 hasConcept C12426560 @default.
• W1984335894 hasConcept C147120987 @default.
• W1984335894 hasConcept C152365726 @default.
• W1984335894 hasConcept C16016025 @default.
• W1984335894 hasConcept C189394030 @default.
• W1984335894 hasConcept C19499675 @default.
• W1984335894 hasConcept C22693506 @default.
• W1984335894 hasConcept C2524010 @default.
• W1984335894 hasConcept C2778400075 @default.
• W1984335894 hasConcept C2778652916 @default.
• W1984335894 hasConcept C33923547 @default.
• W1984335894 hasConcept C37669827 @default.
• W1984335894 hasConcept C47833936 @default.
• W1984335894 hasConcept C62520636 @default.
• W1984335894 hasConcept C86966772 @default.
• W1984335894 hasConceptScore W1984335894C104970782 @default.
• W1984335894 hasConceptScore W1984335894C105795698 @default.
• W1984335894 hasConceptScore W1984335894C111350023 @default.
• W1984335894 hasConceptScore W1984335894C113603373 @default.
• W1984335894 hasConceptScore W1984335894C121332964 @default.
• W1984335894 hasConceptScore W1984335894C121864883 @default.
• W1984335894 hasConceptScore W1984335894C12426560 @default.
• W1984335894 hasConceptScore W1984335894C147120987 @default.
• W1984335894 hasConceptScore W1984335894C152365726 @default.
• W1984335894 hasConceptScore W1984335894C16016025 @default.
• W1984335894 hasConceptScore W1984335894C189394030 @default.
• W1984335894 hasConceptScore W1984335894C19499675 @default.
• W1984335894 hasConceptScore W1984335894C22693506 @default.

• next