Density functional theory for periodic systems
Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling
... ET theory in periodic ...cDFT theory. Results are given for a number of test systems including iron oxide models, hematite Fe 2 O 3 , titanium dioxide TiO 2 , and bismuth vanadate BiVO 4 ...
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Periodic density functional theory calculations of bulk and the (010) surface of goethite
... study, periodic density functional theory (DFT) calculations were performed on the mineral goethite and its (010) surface, using the Vienna Ab Initio Simulation Package ...
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Density-polarisation functional theory of the response of a periodic insulating solid to an electric field
... electron density at the interface ...a periodic solid to an electric field within DFT, and observe that the original proof of Hohenberg and Kohn [1] does not apply to this ...perturbation theory, and ...
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Electrostatic interactions in finite systems treated with periodic boundary conditions : application to linear scaling density functional theory
... the density is problematic and a more reliable approach is to set the monopole charge q according to the known charge and then fit E 0 and Q to data using a least-squares fit to data at multiple values of ...
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Multicomponent density functional theory with density fitting
... EPC functional as a correction on top of the SCF procedure while in the latter authors introduced EPC self ...EPC functional remains the responsibility of the ...
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Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems
... simulation: combining two density functional methods. The chemically active part of the system is treated with the usual ab initio Kohn-Sham DFT, while a frozen-density orbital- free 共FDOF兲 DFT ...
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Density functional embedding for periodic and non-periodic diffusion Monte Carlo calculations
... The next step is to find a converged embedding potential for Be slabs. Since we want to use the embedding in DMC, “converged” in this case also means transferable to higher E cut . In order to investigate the convergence ...
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Density-functional theory of polar insulators
... † Department of Physics, University of York, Heslington, York YO1 5DD, U.K. (February 1, 2008) Abstract We examine the density-functional theory of macroscopic insulators, obtained in the ...
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Deep learning and density-functional theory
... charge density to total energy mapping as well as the 2D external potential to total energy mapping for the 1, 2, 3, and 10 electron systems for calculations done with the LDA exchange-correlation ...
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Density functional theory: toward better understanding of complex systems in chemistry and physics
... like PBE are well known to underestimate barrier heights. 49 However, we also find that PBE0, with 25% Hartree-Fock exchange, offers no improvement. Next we turn to NKS. We find no energy lowering for either the normal ...
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Computational studies of correlated 1D and 3D systems : a density functional theory approach
... In Chapter 4, we report results for the LDFT within the BALDA when applied to some ground state properties. Ground state energies of different class of homogeneous and inhomogeneous sy[r] ...
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An Orbital dependent Correlation Energy Functional in Density functional Theory for the Study of Strongly correlated Electronic Systems
... electron density nðrÞ is not enhanced at the location of each nucleus, compared with the case of an isolated ...electron density nðrÞ in the immediate vicinity of the nuclei in the same way as the situation ...
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Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory
... The signed errors in equilibrium dipole moments obtained with the mod-CPO scheme are shown in Figure 6 where positive errors mean that the molecule is more polar than the reference and negative errors that it is less ...
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Fourteen Easy Lessons in Density Functional Theory
... magnetic systems, in the ab- sence of an external magnetic field, one can use either the total density or the separate spin den- sities in principle, but in practice LSDA is more accurate than LDA because ...
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Uniform magnetic fields in density functional theory
... Kohn–Sham theory, with focus on invariance with respect to gauge degrees of freedom and additive separability of the exchange–correlation ...current density or canonical ...
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CiteSeerX — reduced-density-matrix-functional theory
... many-electron systems PACS 31.10.+z – Theory of electronic structure, electronic transitions, and chemical binding PACS ...– Density-functional theory Abstract – We present a novel ...
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Differentiable but exact formulation of density functional theory
... minimizing density to arise from some N -electron wave ...restricted functional derivatives, defined only in directions that conserve some properties of the ...
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Density Functional Theory Embedding for Correlated Wavefunctions
... To illustrate these scaling properties, Fig. 2.6 presents benchmark timings for simple tetragonal lattices of 8 to 125 H 2 molecules, using both e-DFT-EE and the KS-DFT implementation in Molpro. The H 2 molecules are ...
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Recent Progress in Lattice Density Functional Theory
... Well before the popularization of DFT and its ready-to-use implementations on large computer facilities, there was already a long standing and most successful research activity in condensed-matter theory, whose ...
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Density-functional theory for fluids in porous media
... equation theory and replica Ornstein-Zernike equations 关3,4兴. Density-functional theory 共DFT兲 关5兴 is a powerful ap- proach to equilibrium 共fully annealed兲 fluids 关6兴 and solids ...
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