Results 11 to 20 of about 1,962,516 (359)

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

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
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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

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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Stochastic density functional theory [PDF]

WIREs Computational Molecular Science, 2018
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM).
Gibbs JW, Kamp MW, Karasiev VV, Morin J, Sabin JR, Soler JM, Szabo A   +6 more
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Pair densities in density functional theory [PDF]

Multiscale Modeling & Simulation, 2015
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models.
Chen, Huajie, Friesecke, Gero
core   +3 more sources

Density functional theory of electrowetting [PDF]

Physical Review E, 2014
The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting.
Bier, Markus, Ibagon, Ingrid
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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
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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, Giovannini, Tommaso, Scavino, Marco, Egidi, Franco, Cappelli, Chiara, Koch, Henrik   +5 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
openaire   +5 more sources