Adventures in DFT by a wavefunction theorist
نویسندگان
چکیده
منابع مشابه
On Prediction in Theorist
Thielscher, M., On prediction in Theorist (Research Note), Artificial Intelligence 60 (1993) 283-292. Theorist is a well-known framework and system for nonmonotonic reasoning which provides mechanisms for dealing with both explanations for observations and skeptical prediction. Its current implementation, developed by David Poole and co-workers, uses an algorithm for prediction which holds for ...
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The fact that the wavefunction of a many-body quantum mechanical system is a function on a high-dimensional configuration space, rather than our familiar 3-dimensional space or 4dimensional spacetime, has led to the suggestion, by David Albert and others, 1 that any realist interpretation of quantum mechanics must regard this high-dimensional space as the real arena in which events take place, ...
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Three major conformations of H(2)S-benzene dimer have been located with a variety of density functional theories (DFT) and second order Møller-Plesset perturbation (MP2). In line with an experiment, MP2 results indicate that the tilted C(s)-symmetry structure is a stable dimer, yet a C(2v)-symmetry structure is only a second-order saddle point. Although all of the examined DFT methods also pred...
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Abstract: Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyridine on the pristine nanotubes is a bout -73.29kcal/mol. But when nanotubes has been doped with S and P atomes , t...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2019
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5116338