Results 1 to 10 of about 1,349,021 (165)

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

Spin in Density-Functional Theory [PDF]

International Journal of Quantum Chemistry, 2012
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry.
Aquino, Autschbach, Ayers, Baerends, Bagus, Baron, Baym, Boguslawski, Boguslawski, Capelle, Chipman, Chipman, Claiser, Cohen, Cohen, Cohen, Cohen, Cohen-Tannoudji, Conradie, Cramer, Daul, Daul, Davidson, Della Sala, Dirac, Engel, Engel, Engel, Engel, Englisch, Eschrig, Eschrig, Filatov, Filatov, Fiolhais, Frank, Frenking, Fux, Ghosh, Ghosh, Gidopoulos, Gillet, Grimm, Gross, Gunnarsson, Gál, Gál, Gál, Gál, Harvey, Heisenberg, Heisenberg, Helgaker, Herrmann, Herrmann, Herrmann, Hohenberg, Holas, Hu, Illas, Jeschke, Jonkers, Katriel, Kaupp, Koch, Kohn, Kohn, Levy, Levy, Lieb, Löwdin, MacDonald, Marti, Marti, Mastalerz, Matsen, Mazziotti, McEvoy, McWeeny, McWeeny, McWeeny, Morrison, Neese, Nonnenberg, Noodleman, Noodleman, Noodleman, Noodleman, Pantazis, Parr, Pauli, Pauncz, Pauncz, Peng, Perdew, Perdew, Perdew, Perdew, Planas, Podewitz, Podewitz, Pontillon, Pople, Radoń, Radoń, Rajagopal, Rastrelli, Reiher, Reiher, Reiher, Reiher, Reiher, Roos, Sala, Saue, Scalmani, Schinzel, Schipper, Schröder, Schweiger, Stiebritz, Swart, Swart, Szabo, Timco, van Leeuwen, van Wüllen, Van Wüllen, Van Wüllen, Van Wüllen, Vigara, Vignais, Vitale, von Barth, Wang, Wang, Xia, Yang, Ye, Zaharko, Zheludev, Ziegler, Ziegler   +142 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, Hao Li, Ning Zhang, Hong Jiang, Yiqin Gao, Yunlong Xiao, Qiming Sun, Yong Zhang, Sihong Shao   +8 more
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Implicit Density Functional Theory [PDF]

Physical Review A, 2006
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A partial set, which
Bin Liu, G. Ecker, J. K. Percus, Jerome K. Percus, L. A. Piegl, M. Abramowitz   +5 more
core   +2 more sources

Machine learning for improved density functional theory thermodynamics [PDF]

Scientific Reports
The 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, Erna K. Delczeg-Czirjak, Olle Eriksson   +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, Giovannini, Tommaso, Scavino, Marco, Egidi, Franco, Cappelli, Chiara, Koch, Henrik   +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

Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

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, Matthieu Saubanère, Emmanuel Fromager   +2 more
doaj   +1 more source