Kohn–Sham equations

Known as: Kohn-Sham, Kohn-Sham equations, Sham 
In physics and quantum chemistry, specifically density functional theory, the Kohn–Sham equation is the Schrödinger equation of a fictitious system… (More)
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2017
2017
Last year, at least 30,000 scientific papers used the Kohn–Sham scheme of density functional theory to solve electronic structure… (More)
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2017
2017
In this work, the existence, uniqueness, and regularity of solutions to the timedependent Kohn–Sham equations are investigated… (More)
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2014
2014
functional based schemes for calculating structural and dynamical properties in the last decade, we still lack an exchange… (More)
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2012
2012
This paper presents a B-splines and NURBS based finite element method for self-consistent solution of the Kohn–Sham equations [1… (More)
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2009
2009
We describe the design and implementation of KSSOLV, a MATLAB toolbox for solving a class of nonlinear eigenvalue problems known… (More)
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2008
2008
We study the question of existence and uniqueness for the finite temperature Kohn-Sham equations. For finite volumes, a unique… (More)
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2007
2007
The Self Consistent Field (SCF) iteration, widely used for computing the ground state energy and the corresponding single… (More)
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2005
2005
The Kohn-Sham (KS) equations determine, in a self-consistent way, the particle density of an interacting fermion system at… (More)
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2004
2004
The lack of accurate transferable local pseudopotentials represents one of the remaining barriers to the general application of… (More)
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2001
2001
The Kohn-Sham self-consistent equations, urnig a finite orbital basis expansion, are formulated for exchangecodation functionals… (More)
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