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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… 
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Related topics

Related topics

21 relations
ABINITBigDFTCar–Parrinello molecular dynamicsElectronic band structure

Broader (1)

Density functional theory

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Highly Cited
2016
Highly Cited
2016
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized… 
Review
2010
Review
2010
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
Van der Waals (vdW) interactions play a prominent role in the structure and function of organic/organic and organic/inorganic… 
Highly Cited
2008
Highly Cited
2008
Phonon renormalization in doped bilayer graphene
We report phonon renormalization in bilayer graphene as a function of doping. The Raman G peak stiffens and sharpens for both… 
Highly Cited
2007
Highly Cited
2007
A Trust Region Direct Constrained Minimization Algorithm for the Kohn-Sham Equation
The self-consistent field (SCF) iteration, widely used for computing the ground state energy and the corresponding single… 
Highly Cited
2007
Highly Cited
2007
Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional
We present the results of Kohn-Sham calculations on molecules, surfaces, and solids which were obtained using a recently proposed… 
Highly Cited
2007
Highly Cited
2007
“Student Voice” and Governmentality: The production of enterprising subjects?
“Student voice” is now taking a more central role in educational policy, guidance and thinking. As it does so, however, it… 
Highly Cited
2001
Highly Cited
2001
Theoretical study of the structure of silver clusters
Neutral silver cluster isomers Agn (n=2 to 12) were studied by Kohn–Sham density functional theory. There is a strong even-odd… 
Highly Cited
1999
Highly Cited
1999
What Do the Kohn−Sham Orbitals and Eigenvalues Mean?
Kohn−Sham orbitals and eigenvalues are calculated with gradient-corrected functionals for a set of small molecules (H2O, N2… 
Highly Cited
1997
Highly Cited
1997
Exact Kohn-Sham Exchange Potential in Semiconductors
A new Kohn-Sham method that treats exchange interactions within density functional theory exactly is applied to Si, diamond, GaN… 
Highly Cited
1989
Highly Cited
1989
The mode of action of phosphite: evidence for both direct and indirect modes of action on three Phytophthora spp. in plants
Results suggest that the concentration of phosphate present at the infection site influenced the degree to which phosphite… 
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