Results 41 to 50 of about 393,647 (311)
GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY
Química Nova, 2022 Recently, graphene and modified graphene as one of the most suitable and the most important carbon nanomaterials have been introduced for drug delivery.
Nosrat Madadi Mahani +2 more
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Density Functional Theory and the Kohn–Sham Equation
, 2010 The basic formulas of density functional theory (DFT) are derived, together with a discussion about the form and accuracy of different approximations to the energy functional used in DFT.
Mebarek Alouani +11 more
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Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method [PDF]
, 2011 An accurate finite element method is developed for atomic calculations based on density functional theory (DFT) within local density approximation (LDA) and Hartree-Fock (HF) method.
Masayuki Toyoda +3 more
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Pair density functional theory — a generalized density functional theory [PDF]
Physics Letters A, 1994 Abstract The idea of a pair density functional theory for fermions is presented. Whereas in the conventional Hohenberg-Kohn-Sham theory for the ground state of an interacting N-particle system the particle density is the key quantity and the sum of the kinetic and the interaction energy is a universal functional of this density, here the pair ...
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Nuclear fission in covariant density functional theory
EPJ Web of Conferences, 2013 The current status of the application of covariant density functional theory to microscopic description of nuclear fission with main emphasis on superheavy nuclei (SHN) is reviewed.
Afanasjev A.V., Abusara H., Ring P.
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Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn [PDF]
, 2018 Producción CientíficaThe appearance of a second excitation mode in the longitudinal and transverse collective dynamics of a series of liquid metals has been observed recently, either by inelastic X-ray scattering (IXS) or by first-principles molecular ...
Beatriz G. del Rio +7 more
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Linearized Pair-Density Functional Theory
, 2023 Multiconfiguration pair-density functional theory (MC-PDFT) is a post-SCF multireference method that has been successful at computing ground- and excited-state energies. However, MC-PDFT is a single-state method in which the final MC-PDFT energies do not
Matthew, Hennefarth +3 more
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Antioxidant Properties of Kynurenines: Density Functional Theory Calculations. [PDF]
PLoS Computational Biology, 2016 Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's ...
Aleksandr V Zhuravlev +3 more
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, 2020 Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that both the Hartree-
Gould, T, Pittalis, S
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Non-Abelian density functional theory [PDF]
Journal of Physics A: Mathematical and General, 1998 1 .eps ...
Rosensteel, G., Dankova, Ts.
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