Results 11 to 20 of about 10,398,409 (310)
From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
Pharmaceuticals, 2022 The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness ...
Paul Geerlings
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Entropic Density Functional Theory
Entropy, 2023 A formulation of density functional theory (DFT) is constructed as an application of the method of maximum entropy for an inhomogeneous fluid in thermal equilibrium. The use of entropy as a systematic method to generate optimal approximations is extended
Ahmad Yousefi, Ariel Caticha
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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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Noncollinear density functional theory
Physical Review Research, 2023 An approach to generalize any kind of collinear functional in density functional theory to noncollinear functionals is proposed. This approach satisfies the correct collinear limit for any kind of functional, guaranteeing that the exact collinear ...
Zhichen Pu +8 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.
Guy Makov
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The local density approximation in density functional theory [PDF]
Pure and Applied Analysis, 2020 We 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 density (the lowest possible energy of all quantum states having this density) and the integral over the Uniform Electron ...
Lewin, Mathieu +2 more
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“Ensemblization” of density functional theory
The Journal of Chemical PhysicsDensity functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with different particle numbers, or excited states.
Tim Gould +2 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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Subsystem Density-Functional Theory (Update) [PDF]
, 2023 The past years since the publication of our review on subsystem density-functional theory (sDFT) [WIREs Comput. Mol. Sci. 2014, 4:325--362] have witnessed a rapid development and diversification of quantum mechanical fragmentation and embedding ...
Christoph, Jacob, Johannes, Neugebauer
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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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