The Kohn-Sham Equations
Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations
... We propose a scheme to bring reduced-density-matrix-functional theory into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating ...
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Fractional Charge Methods for Correcting Approximate Kohn-Sham Potentials
... proximations are introduced during the derivation of the Kohn-Sham equations, and, if the exact E XC were used, one would obtain the exact ground-state density and energy. Unfortunately, the exact E ...
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Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory
... Aryasetiawan and Stott, 9 Sahni, Gruenebaum and Perdew, 10 Almbladh and Pedroza, 11 Davidson, 12 Umrigar and Gonze, 13 and Chen et al. 14 These studies have focused largely on two- electron systems where the two ...
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Scalable electronic structure methods to solve the Kohn-Sham equation
... A matrix operator representation of the Hamiltonian for the Kohn- Sham equations is fairly simple. The full matrix itself should never be stored, not even as a full sparse representation, as the ...
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Calculating excited state properties using Kohn Sham density functional theory
... using Kohn-Sham DFT without the need for ...the Kohn-Sham calculation through an overlap analysis of the orbitals between iterations of the self-consistent field ...state Kohn- ...
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Accelerating Kohn–Sham response theory using density fitting and the auxiliary density matrix method
... The RI approximation has been extensively used in connection with CC2 molecular properties [56, 57, 58, 59, 60, 61, 61, 62, 63, 64, 65], but has also been used in connection with the coupled perturbed ...
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Coarse-Graining Kohn-Sham Density Functional Theory
... introduction of any new equations or physics. This allows us to study defects at a fraction of the original computational cost, without any significant loss of accuracy. Additionally, we can obtain systematic ...
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Orbitals from local RDMFT : are they Kohn-Sham or Natural Orbitals?
... In an attempt to incorporate the merits of RDMFT functionals, like static correlation e ffects, in Kohn-Sham- like equations, an alternative approach, called local-RDMFT, was introduced recently. 24 ...
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Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?
... In an attempt to incorporate the merits of RDMFT functionals, like static correlation e ffects, in Kohn-Sham- like equations, an alternative approach, called local-RDMFT, was introduced recently. 24 ...
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Time-dependent quantum transport with superconducting leads: A discrete-basis Kohn-Sham formulation and propagation scheme
... noninteracting Kohn-Sham sKSd system under the influence of different Peierls phases and of a pairing ...sBdGd equations is ...BdG equations with a generalized wave- guide approach and their ...
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Exchange representations in Kohn-Sham theory
... Teale, Andrew M. (2006) Exchange representations in Kohn-Sham theory, Durham theses, Durham University. Available at Durham E-Theses Online: http://etheses.dur.ac.uk/2653/ Use policy The full-text may be ...
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Kohn–Sham energy decomposition for molecules in a magnetic field
... For such molecules, the performance is in general poorer, also for the HF, MP2, and CCSD wave-function methods. Nevertheless, the paramagnetic molecules are correctly identified by all methods considered here. Moreover, ...
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Theory of Model Kohn-Sham Potentials and its Applications
... of Kohn–Sham density functional theory is to develop increasingly accurate approximations to the exchange-correlation functional or to the correspond- ing ...
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Origin of static and dynamic steps in exact Kohn-Sham potentials
... occupied Kohn-Sham (KS) orbital, the analog of this effect, in the KS picture, arises from the crossover from one localized single-particle KS density to ...
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High quality electron densities as a tool in Kohn-Sham theory
... Orbitals and eigenvalues from potentials associated with high quality den- sities were used in Kohn-Sham response property calculations. Dramatic im- provements in calculated res[r] ...
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Density-inversion method for the Kohn-Sham potential : role of the screening density.
... (Dated: 3 April 2020) We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of ...
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The long-wavelength behaviour of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
... PACS numbers: 71.10.+x, 77.22.Ej I. INTRODUCTION We have recently reexamined [1–3] the exchange- correlation potential, V xc (r), that represents electronic exchange and correlation in the Kohn-Sham ...
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A Variational Framework for Spectral Discretization of the Density Matrix in Kohn-Sham Density Functional Theory
... cxxxi Chapter 6 Conclusion My PhD work is focused on the approximation methods of the density matrix. The basis of density matrix methods lies in the commutativity between the density matrix and the Kohn- ...
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Accelerating Kohn–Sham response theory using density fitting and the auxiliary density matrix method
... We here report mean errors, standard deviations and maximum absolute errors in electronic ground-state energies, excitation energies, isotropic polarizabilties, anisotropic polarizabilti[r] ...
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Excitation energies for molecules by Time-Dependent. based on Effective Exact Exchange Kohn-Sham potential
... • LDA/GGA wrong spectra • LB94 is an AC method LHF-AC:= LHF with the asymptotic behavior replaced by –1/r Strong importance of asymptotic barrier-wells on virtual orbitals. Della [r] ...
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