A perturbative approximation to DFT/MRCI: DFT/MRCI(2) [PDF]
The Journal of Chemical Physics, 2022 We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate perturbation theory and the Epstein-Nesbet partitioning of the DFT/MRCI Hamiltonian matrix.
Neville, Simon P., Schuurman, Michael S.
arxiv +5 more sources
Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What is Missing in, and Corrections to, the TD-DFT Adiabatic Approximation [PDF]
, 2010 In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling representability questions.
Casida, Mark E., Huix-Rotllant, Miquel
arxiv +4 more sources
Progress in Time-Dependent Density-Functional Theory [PDF]
, 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 in electronic struc- ture calculations of the ground stationary state.
Casida M. +6 more
arxiv +4 more sources
First-Principles Modeling of Quantum Nuclear Effects and Atomic Interactions in Solid 4He at High Pressure [PDF]
, 2014 We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom in this material, and the diffusion Monte Carlo (DMC) method to solve the Schrodinger equation describing the ...
Boronat Medico, Jordi +1 more
arxiv +5 more sources
An approach for electrical harmonic analysis based on interpolation DFT [PDF]
Archives of Electrical Engineering, 2022 The discrete Fourier transform (DFT) is the main method of electrical harmonic analysis since it’s easily realized in an embedded system. But there were some difficulties in performing synchronized sampling.
Lina Jiao, Yang Du
doaj +1 more source
Reactions of copper(II) bromide with 2,6-diacetylpyridine bis(phenyl-hydrazone) (L)-molecular and crystal structure of L and its mixed-valence complex [CuIIL2][CuI2Br4] [PDF]
Journal of the Serbian Chemical Society, 2022 Utilizing X-ray crystallography, the crystal and molecular structures of 2,6-diacetylpyridine bis(phenylhydrazone) (L) were determined. The energetics of the intermolecular interactions in the crystal structure were assessed with computational methods ...
Rodić Marko V. +8 more
doaj +1 more source
Theory study of H2O adsorbed TiO2 (110) surface: structural and electronic properties [PDF]
MATEC Web of Conferences, 2022 There are three main crystal forms of TiO2 in nature: rutile, anatase and brookite. In this paper, the GGA-PBE method of density functional theory was used to study the H2O molecules adsorbed (110) surface of these three kinds of titanium dioxide.
Zhong Siying +3 more
doaj +1 more source
ALKALI METAL DOPED FULLERENE AS HYDROGEN STORAGE: A DFT STUDY [PDF]
Journal of Sustainable Energy, 2021 Fossil fuels are limited and unsafe for environment due to carbon emission. To minimize the dependence on fossil fuel hydrogen has been accepted as a supreme energy carrier.
SK. DAS +4 more
doaj
Macedonian Journal of Chemistry and Chemical Engineering, 2020 In this paper, 4TZDA-DMSO/water complexes formed by hydrogen bonding interactions were investigated by a combined experimental and computational approach. Two conformations of 4TZDA molecule were considered. Seven hydrogen-bonded 4TZDA-DMSO/H2O complexes
Mustafa Tuğfan Bilkan
doaj +1 more source