Results 11 to 20 of about 393,647 (311)
Multilevel Density Functional Theory [PDF]
Journal of Chemical Theory and Computation, 2020 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 ...
Marrazzini, Gioia +5 more
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The Local Density Approximation in Density Functional Theory [PDF]
Pure and Applied Analysis, 2020 International audienceWe give the first mathematically rigorous justification of the Local Density Approximation in Density Functional Theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given ...
Lewin, Mathieu +3 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 ...
Orio, Maylis +2 more
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Pair Densities in Density Functional Theory [PDF]
Multiscale Modeling & Simulation, 2015 30 ...
Huajie Chen, Gero Friesecke
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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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Spin in density‐functional theory [PDF]
International Journal of Quantum Chemistry, 2012 AbstractThe accurate description of open‐shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. Although density‐functional theory (DFT) is widely applied in this area, the sometimes severe limitations of its currently available approximate realizations often preclude its ...
Jacob Christoph R., Reiher Markus
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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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netDFT: JAVA Density Functional Theory for solid
SoftwareX, 2023 We present netDFT: JAVA Density Functional Theory, a Java program to solve the KSDFT equation using the pseudopotential method to get a solid’s band structure and total energy.
Agung Danu Wijaya +2 more
doaj +1 more source
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits
, 2022 Pseudo-tetrahedral organometallic complexes containing chromium(IV) and aryl ligands have been experimentally identified as promising molecular qubit candidates. Here we present a computational protocol based on multiconfiguration pair-density functional
Arturo, Sauza-de la Vega +5 more
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