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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
2018
Highly Cited
2018
Twisted Donor-Acceptor Cruciform Luminophores Possessing Substituent-Dependent Properties of Aggregation-Induced Emission and Mechanofluorochromism
Three donor–acceptor (D–A)-containing cruciform luminophores, named DHCS-BC, DMCS-BC, and DTCS-BC, with twisted molecular… 
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
2006
Highly Cited
2006
Stress-Induced Martensitic Phase Transformation in Intermetallic Nickel Aluminum Nanowires
Atomistic simulations are utilized to demonstrate a stress-induced martensitic phase transformation in intermetallic nickel… 
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
Ab initio study of tetragonal variants in Ni2MnGa alloy
A major challenge for the study of the magnetically shape-controlled memory alloys Ni–Mn–Ga is the structural search for their… 
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
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
1999
Highly Cited
1999
Experimental Charge Densities and Intermolecular Interactions: Electrostatic and Topological Analysis of DL-Histidine
A high-resolution, low-temperature X-ray diffraction data set on dl-histidine, collected with a CCD detector, is used in the… 
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… 
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