Results 11 to 20 of about 2,072,080 (375)

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-
Pernal, Katarzyna, Rohr, Daniel R., Toulouse, Julien   +2 more
core   +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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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 ...
Lieb, Elliott H., Schrader, Robert
core   +3 more sources

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
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Nonabelian density functional theory [PDF]

Journal of Physics A: Mathematical and General, 1999
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven.
Callaway J, Dreizler R M, Elliott J P, Elliott J P, G Rosensteel, Ginocchio J N, Kirillov A A, Langreth D, Levy M, Lieb E H, Marsden J E, Paar R G, Rosensteel G, Rowe D J, Ts Dankova   +14 more
core   +3 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

Partition density-functional theory [PDF]

Physical Review A, 2010
Revised version.
Elliott, Peter, Burke, Kieron, Cohen, Morrel H., Wasserman, Adam   +3 more
openaire   +2 more sources

Phonons and related crystal properties from density-functional perturbation theory [PDF]

, 2000
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method.
S. Baroni, Stefano de Gironcoli, A. D. Corso, P. Giannozzi   +3 more
semanticscholar   +1 more source