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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, M., Pantazis, D., Neese, F.
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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 energy) determinantal wave function.
Lieb, Elliott H., Schrader, Robert
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Pair Densities in Density Functional Theory [PDF]
Multiscale Modeling & Simulation, 2015 30 ...
Chen, Huajie, Friesecke, Gero
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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
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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 resonance theory: Complex density functions, convergence, orbital energies, and functionals [PDF]
The Journal of Chemical Physics, 2012 Aspects of density functional resonance theory (DFRT) [D. L. Whitenack and A. Wasserman, Phys. Rev. Lett. 107, 163002 (2011)], a recently developed complex-scaled version of ground-state density functional theory (DFT), are studied in detail. The asymptotic behavior of the complex density function is related to the complex resonance energy and system's
Whitenack, Daniel L., Wasserman, Adam
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Physics Letters B, 2011 7 pages, 2 figures, changes to extend discussion of Kohn-Sham potentials, and also for interacting particles.
Giraud, B.G., Karataglidis, S.
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Local Lagrangian Approximations for the Evolution of the Density Distribution Function in Large-Scale Structure [PDF]
, 1996 We examine local Lagrangian approximations for the gravitational evolution of the density distribution function. In these approximations, the final density at a Lagrangian point q at a time t is taken to be a function only of t and of the initial density
Protogeros, Zacharias A. M. +1 more
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Heat diffusion in the disordered electron gas [PDF]
, 2015 We study the thermal conductivity of the disordered two-dimensional electron gas. To this end we analyze the heat density-heat density correlation function concentrating on the scattering processes induced by the Coulomb interaction in the sub ...
Finkel'stein, A. M., Schwiete, G.
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Density of Arithmetic Representations of Function Fields [PDF]
Épijournal de Géométrie Algébrique, 2022 We propose a conjecture on the density of arithmetic points in the deformation space of representations of the \'etale fundamental group in positive characteristic. This?
Hélène Esnault, Moritz Kerz
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