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TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
Annual Review of Physical Chemistry, 2003▪ Abstract Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrödinger equations, the Kohn-Sham ...
M A L, Marques, E K U, Gross
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Symmetry in density-functional theory
Physical Review A, 1993The formal structure of density-functional theory in the constrained-search formulation is analyzed and a theory is derived which is symmetrized with respect to the symmetry group of the Hamiltonian operator. This theory is valid for an arbitrary given electronic system and takes into account symmetries in spin as well as in ordinary space.
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Relativistic density functional theory
2005In these lectures on relativistic density functional theory I had the choice to provide a kind of survey, or to concentrate on a few specific aspects in greater detail. I chose the first option. In order to give you the opportunity to fill in the (often gory) details, I will distribute a list of references, augmented by suitable comments on the ...
Eberhard Engel, Reiner M. Dreizler
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Corollary to density-functional theory
Physical Review A, 1990It is shown that the exact total-energy eigenvalue of the Schrodinger equation is a functional of the Hartree-Fock charge density. Furthermore, the exact correlation energy, defined as the correction to the Hartree-Fock energy, is a universal functional of the Hartree-Fock charge density.
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Overview of Density Functional Theory
1995In these lectures I will first offer some “warm-up exercises” for density functional theory (DFT), to help prepare the ground for the many interesting papers which will follow. After that I will present some very recent work which promises to allow density functional calculations for systems of very many (103 − 105) atoms.
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Density-Functional Theory of the Band Gap
Physical Review B, 1985Publisher Summary This chapter discusses the density-functional theory (DFT) of the band gap. Emphasizing the dependence of the density functionals on the number of particles brings out the difference between the highest occupied energy of the (N +1)-particle system and the (N + 1) th level of the N-particle system.
, Sham, , Schlüter
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Aspects of Density Functional Theory
Philosophical Magazine B, 1984At the University of North Carolina we began doing research on density functional theory in 1974. The aspects with which we have been involved can be readily identified from the titles of our published papers.1–52 These have included the discussion of the concepts of electronegativity, atom in molecule, and pressure;7,15,19,40 establishment of the long-
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Density functional theory of complex transition densities
The Journal of Chemical Physics, 2006We present an extension of Hohenberg-Kohn-Sham density functional theory to the domain of complex local potentials and complex electron densities. The approach is applicable to resonance (Siegert) [Phys. Rev. 56, 750 (1939)] states and other scattering and transport problems that can be described by a normalized state of a Hamiltonian containing a ...
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Computational predictions of energy materials using density functional theory
Nature Reviews Materials, 2016Anubhav Jain +2 more
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Combining Wave Function Methods with Density Functional Theory for Excited States
Chemical Reviews, 2018Soumen Ghosh +2 more
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