Results 1 to 10 of about 1,382,098 (332)
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
openaire +5 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 +4 more sources
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
doaj +3 more sources
Machine learning for improved density functional theory thermodynamics [PDF]
Scientific ReportsThe predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations.
Sergei I. Simak +2 more
doaj +2 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 +5 more sources
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, M., Pantazis, D., Neese, F.
openaire +4 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
Computation, 2022 Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems.
Sajanthan Sekaran +2 more
doaj +1 more source
Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Nature Communications, 2022 Orbital-free density functional theory is an electronic structure method with a low computational cost enabling large-scale material simulations. Here the authors present a novel protocol which allows for the application of nonlocal pseudopotentials to ...
Qiang Xu +4 more
doaj +1 more source