The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions with a Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown to converge to the correct ground-state density
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In...
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approxi...
We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham den...
The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions with a M...
A sufficiently damped iteration of the Kohn-Sham (KS) equations with the exact functional is proven ...
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equat...
A detailed account of the Kohn–Sham (KS) algorithm from quantum chemistry, formulated rigorously in ...
A detailed account of the Kohn-Sham algorithm from quantum chemistry, formulated rigorously in the v...
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sha...
In this paper, we study a few theoretical issues in the discretized Kohn-Sham (KS) density functiona...
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn...
We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Koh...
We present for the first time an efficient iterative method to directly solve the four-component Dir...
We present for the first time an efficient iterative method to directly solve the four-component Dir...
International audienceWe propose a novel adaptive damping algorithm for the self-consistent field (S...
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In...
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approxi...
We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham den...
The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions with a M...
A sufficiently damped iteration of the Kohn-Sham (KS) equations with the exact functional is proven ...
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equat...
A detailed account of the Kohn–Sham (KS) algorithm from quantum chemistry, formulated rigorously in ...
A detailed account of the Kohn-Sham algorithm from quantum chemistry, formulated rigorously in the v...
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sha...
In this paper, we study a few theoretical issues in the discretized Kohn-Sham (KS) density functiona...
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn...
We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Koh...
We present for the first time an efficient iterative method to directly solve the four-component Dir...
We present for the first time an efficient iterative method to directly solve the four-component Dir...
International audienceWe propose a novel adaptive damping algorithm for the self-consistent field (S...
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In...
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approxi...
We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham den...
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