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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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2013
2013
An introduction to microscopic theories for inhomogeneous liquids: getting started with density functional theory and the wetting transition
Institut fur Theoretische Physik, Westfalische Wilhelms-Universitat Munster,Wilhelm Klemm Str. 9, D-48149 Munster, Germany… 
Highly Cited
2003
Highly Cited
2003
Oxygen chemisorption on Au nanoparticles
Highly Cited
2002
Highly Cited
2002
Electronic structure of misfit-layered calcium cobaltite
We have performed the first-principles calculations on (Ca/sub 2/CoO/sub 3/)/sub 4/(CoO/sub 2/)/sub 6/ to understand electronic… 
Highly Cited
2002
Highly Cited
2002
Origin of current-induced forces in an atomic gold wire: A first-principles study
We address the microscopic origin of the current-induced forces by analyzing results of first principles density functional… 
Highly Cited
2001
Highly Cited
2001
Density-functional study of the adsorption of benzene on the (1 1 1), (1 0 0) and (1 1 0) surfaces of nickel
Highly Cited
2001
Highly Cited
2001
Density functional study of guanine and uracil quartets and of guanine quartet/metal ion complexes
The structures and interaction energies of guanine and uracil quartets have been determined by B3LYP hybrid density‐functional… 
Highly Cited
2000
Highly Cited
2000
Metallic bonding and cluster structure
Knowledge of the structure of clusters is essential to predict many of their physical and chemical properties. Using a many-body… 
Highly Cited
1998
Highly Cited
1998
Electronic structure of benzene adsorbed on single-domain Si(001)-(2×1): A combined experimental and theoretical study
Benzene adsorption on a single-domain Si(001)-(2×1) surface has been studied by thermal desorption spectroscopy (TPD) and angle… 
Highly Cited
1996
Highly Cited
1996
Investigation of the reliability of density functional methods: Reaction and activation energies for Si–Si bond cleavage and H2 elimination from silanes
In order to test the reliability of plane‐wave and Gaussian‐orbital based DFT methods for calculating reaction energies and… 
Highly Cited
1995
Highly Cited
1995
The geometry of pyrazole: A test for ab initio calculations
Ab initio calculations on the structure of pyrazole have been carried out at different levels of accuracy. At the Hartree‐Fock… 
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