Results 61 to 70 of about 1,338,720 (179)
Solvents effects: Density Functional Theory studies of Trans-Cinnamaldehyde [PDF]
شیمی کاربردی روز, 2016 In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, chemical potential and electrophilicity index of the trans-cinnamaldehyde as one of the active ingredients of cinnamon in the gas phase ...
لیلی رحیمی اهر +1 more
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Molecules, 2023 Citalopram (CIT) is a commonly prescribed medication for depression. However, the photodegradation mechanism of CIT has not yet been fully analyzed. Therefore, the photodegradation process of CIT in water is studied by density functional theory and time ...
Yifan Shen +5 more
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Covariant density functional theory for antimagnetic rotation
, 2012 Following the previous letter on the first microscopic description of the antimagnetic rotation (AMR) in 105Cd, a systematic investigation and detailed analysis for the AMR band in the frame-work of tilted axis cranking (TAC) model based on covariant ...
A. Bohr +10 more
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Density-functional theory formulated in terms of functional integrals
AIP AdvancesIn a previous study, the author formulated the density functional theory in terms of functional integrals. It was valid at zero and finite temperature.
Gérald Faussurier
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Stochastic Density Functional Theory at Finite Temperatures
, 2018 Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy KS eigenstates ...
Baer, Roi +3 more
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Excitation energies from density functional perturbation theory
, 1997 We consider two perturbative schemes to calculate excitation energies, each employing the Kohn-Sham Hamiltonian as the unperturbed system. Using accurate exchange-correlation potentials generated from essentially exact densities and their exchange ...
Filippi, Claudia +2 more
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Locality of correlation in density functional theory
, 2016 The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-$Z$) limit for all matter, i.e, the kinetic energy becomes local.
Burke, Kieron +3 more
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Efficient learning of a one-dimensional density functional theory
Physical Review Research, 2020 Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown.
M. Michael Denner +2 more
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Joint density-functional theory for electronic structure of solvated systems
, 2007 We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment.
C. J. Cramer +10 more
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Progress in Time-Dependent Density-Functional Theory
, 2011 The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron charge density ...
Casida M. +6 more
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