Results 11 to 20 of about 242,070 (264)
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
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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 +5 more
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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, Maylis +2 more
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Spin in density‐functional theory [PDF]
International Journal of Quantum Chemistry, 2012 AbstractThe accurate description of open‐shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. Although density‐functional theory (DFT) is widely applied in this area, the sometimes severe limitations of its currently available approximate realizations often preclude its ...
Jacob Christoph R., Reiher Markus
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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. It is shown that electrowetting is not an electrocapillarity effect, i.e., it cannot be consistently understood in terms of the variation of
Bier, M., Ibagon, I.
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Solitons in Nuclear Time-Dependent Density Functional Theory
Frontiers in Physics, 2020 The soliton existence in sub-atomic many-nucleon systems will be discussed. In many nucleon dynamics represented by the nuclear time-dependent density functional formalism, much attention is paid to energy and mass dependence of the soliton existence. In
Yoritaka Iwata
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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.
Argaman, Nathan, Makov, Guy
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Relativistic density functional theory in nuclear physics
AAPPS Bulletin, 2021 Over the past decades, the relativistic density functional theory has been greatly developed and widely applied to investigate a variety of nuclear phenomena.
Jie Meng, Pengwei Zhao
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Constrained Density Functional Theory [PDF]
Chemical Reviews, 2011 National Science Foundation (U.S.) (Grant CHE-1058219)
Kaduk, Benjamin James +2 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 thereby results in a lower bound energy under minimization, is obtained from the solution of model ...
Liu, Bin, Percus, Jerome K.
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