Results 11 to 20 of about 921,873 (354)
Nuclear density functional theory [PDF]
Advances in Physics: X, 2020 The goal of nuclear structure physics is to provide a complete understanding of the static properties of atomic nuclei, their excitation spectra, their response to external fields and their decays.
G. Colò
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Perspective on density functional theory. [PDF]
The Journal of Chemical Physics, 2012 Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.
K. Burke
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Multilevel Density Functional Theory [PDF]
Journal of Chemical Theory and Computation, 2021 We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active and an inactive fragment, and all interactions are retained between the two parts.
Marrazzini, Gioia +5 more
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Density-functional theory on graphs [PDF]
The Journal of Chemical Physics, 2021 The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg–Kohn theorem is found void, in general, while many insights into the topological structure of the density-potential mapping can be won.
Penz, Markus, van Leeuwen, Robert
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Density functional theory [PDF]
Photosynthesis Research, 2009 Density functional theory (DFT) finds increasing use in applications related to biological systems. Advancements in methodology and implementations have reached a point where predicted properties of reasonable to high quality can be obtained. Thus, DFT studies can complement experimental investigations, or even venture with some confidence into ...
Dimitrios A. Pantazis +5 more
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Combining density-functional theory and density-matrix-functional theory [PDF]
Physical Review A, 2010 We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density functional with a long-range density-matrix functional.
Rohr, Daniel R. +2 more
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Density functional theory: An introduction [PDF]
American Journal of Physics, 2000 Density functional theory (DFT) is one of the most widely used methods for ab initio calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often considered too lengthy to be included in various curricula.
Nathan Argaman, Guy Makov
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Current densities in density-functional theory [PDF]
Physical Review A, 2013 It is well known that any given density rho(x)can be realized by a determinantal wave function for N particles. The question addressed here is whether any given density rho(x) and current density j(x) can be simultaneously realized by a (finite kinetic energy) determinantal wave function.
Lieb, Elliott H., Schrader, Robert
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Machine learning and density functional theory [PDF]
Nature Reviews Physics, 2022 Over the past decade machine learning has made significant advances in approximating density functionals, but whether this signals the end of human-designed functionals remains to be seen.
Ryan Pederson, Bhupalee Kalita, K. Burke
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Phonons and related crystal properties from density-functional perturbation theory [PDF]
, 2000 This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method.
S. Baroni +3 more
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