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Density functional theory

Known as: Hohenberg-Kohn theorems, Generalized gradient approximation, Hohenberg-Kohn theorem 
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to… 
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ABINITAtomic-force microscopyAtomistix Virtual NanoLabAxel D. Becke

Papers overview

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Highly Cited
2011
Highly Cited
2011
Van der Waals density functionals applied to solids
The van der Waals density functional (vdW-DF) of M. Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for… 
Highly Cited
2006
Highly Cited
2006
Semiempirical van der Waals correction to the density functional description of solids and molecular structures
The influence of a simple semiempirical van der Waals (vdW) correction on the description of dispersive, covalent, and ionic… 
Highly Cited
2004
Highly Cited
2004
Water adsorption on metal surfaces: A general picture from density functional theory studies
We present a density functional theory study of water adsorption on metal surfaces. Prototype water structures including monomers… 
Highly Cited
2004
Highly Cited
2004
Designing meaningful density functional theory calculations in materials science—a primer
Density functional theory (DFT) methods for calculating the quantum mechanical ground states of condensed matter systems are now… 
Highly Cited
2002
Highly Cited
2002
Density functional theory for inhomogeneous mixtures of polymeric fluids
A new density functional theory is developed for inhomogeneous mixtures of polymeric fluids by combining Rosenfeld’s fundamental… 
Review
1999
Review
1999
Chemical reactivity indexes in density functional theory
The theoretical description of charge distribution, and related properties, such as chemical reactivity descriptors of chemical… 
Highly Cited
1999
Highly Cited
1999
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation
We approximate the exchange-correlation energy of density functional theory as a controlled extrapolation from the slowly varying… 
Highly Cited
1998
Highly Cited
1998
Electronic density functional theory : recent progress and new directions
Introductory Material: Brief Introduction to Density Functional Theory J.F. Dobson, M.P. Das. Digging Into the Exchange… 
Highly Cited
1993
Highly Cited
1993
Pore size heterogeneity and the carbon slit pore: a density functional theory model
We present model isotherms predicted by nonlocal density functional theory for adsorption of simple fluids in carbon slit pores… 
Highly Cited
1992
Highly Cited
1992
Density functional Gaussian‐type‐orbital approach to molecular geometries, vibrations, and reaction energies
We present the theory, computational implementation, and applications of a density functional Gaussian‐type‐orbital approach… 
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