Results 1 to 10 of about 1,809,685 (327)
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
core +7 more sources
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
doaj +4 more sources
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
doaj +4 more sources
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
doaj +3 more sources
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
semanticscholar +6 more sources
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
openaire +6 more sources
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
openaire +5 more sources
The central role of density functional theory in the AI age [PDF]
Science, 2023 Density functional theory (DFT) plays a pivotal role in chemical and materials science because of its relatively high predictive power, applicability, versatility, and computational efficiency.
B. Huang +2 more
semanticscholar +1 more source
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
openaire +5 more sources
Improving Results by Improving Densities: Density-Corrected Density Functional Theory. [PDF]
Journal of the American Chemical Society, 2022 Density functional theory (DFT) calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods.
Eunji Sim +3 more
semanticscholar +1 more source