Skip to search form
Skip to main content
Skip to account menu
Semantic Scholar
Semantic Scholar's Logo
Search 226,090,765 papers from all fields of science
Search
Sign In
Create Free Account
Density functional theory
Known as:
Hohenberg-Kohn theorems
, Generalized gradient approximation
, Hohenberg-Kohn theorem
Expand
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to…
Expand
Wikipedia
(opens in a new tab)
Create Alert
Alert
Related topics
Related topics
50 relations
ABINIT
Atomic-force microscopy
Atomistix Virtual NanoLab
Axel D. Becke
Expand
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2013
2013
An introduction to microscopic theories for inhomogeneous liquids: getting started with density functional theory and the wetting transition
A. Hughes
,
U. Thiele
,
A. Archer
2013
Corpus ID: 103511303
Institut fur Theoretische Physik, Westfalische Wilhelms-Universitat Munster,Wilhelm Klemm Str. 9, D-48149 Munster, Germany…
Expand
Highly Cited
2007
Highly Cited
2007
Bond-order potential for transition metal carbide cluster for the growth simulation of a single-walled carbon nanotube
Y. Shibuta
,
S. Maruyama
2007
Corpus ID: 14603873
Highly Cited
2006
Highly Cited
2006
Stress-Induced Martensitic Phase Transformation in Intermetallic Nickel Aluminum Nanowires
Harold S. Park
2006
Corpus ID: 40785923
Atomistic simulations are utilized to demonstrate a stress-induced martensitic phase transformation in intermetallic nickel…
Expand
Highly Cited
2002
Highly Cited
2002
Electronic structure of misfit-layered calcium cobaltite
R. Asahi
,
J. Sugiyama
,
T. Tani
,
C. Xia
Twenty-First International Conference on…
2002
Corpus ID: 62196844
We have performed the first-principles calculations on (Ca/sub 2/CoO/sub 3/)/sub 4/(CoO/sub 2/)/sub 6/ to understand electronic…
Expand
Highly Cited
2002
Highly Cited
2002
Ab initio study of tetragonal variants in Ni2MnGa alloy
A. Ayuela
,
J. Enkovaara
,
R. Nieminen
2002
Corpus ID: 53997360
A major challenge for the study of the magnetically shape-controlled memory alloys Ni–Mn–Ga is the structural search for their…
Expand
Highly Cited
2001
Highly Cited
2001
Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
V. Nasluzov
,
V. V. Rivanenkov
,
Alexey B. Gordienkob
,
Konstantin M. Neyman
,
U. Birkenheuer
,
Notker Röscha
2001
Corpus ID: 56343796
Adsorption complexes of palladium atoms on Fs, Fs+, Fs2+, and O2− centers of MgO(001) surface have been investigated with a…
Expand
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
F. Mittendorfer
,
J. Hafner
2001
Corpus ID: 56105357
Highly Cited
2000
Highly Cited
2000
Metallic bonding and cluster structure
J. Soler
,
M. Beltran
,
+4 authors
E. Artacho
2000
Corpus ID: 56085268
Knowledge of the structure of clusters is essential to predict many of their physical and chemical properties. Using a many-body…
Expand
Highly Cited
2000
Highly Cited
2000
Nuclear Scalar Spin−Spin Couplings and Geometries of Hydrogen Bonds
H. Benedict
,
I. Shenderovich
,
+4 authors
H. Limbach
2000
Corpus ID: 6199240
Ab initio calculations of the scalar coupling constants 1J15N-1H ≡ JNH and 2J15N···15N ≡ JNN of the N−H···N hydrogen bonds in the…
Expand
Highly Cited
1994
Highly Cited
1994
Comparison of exact and approximate density functionals for an exactly soluble model
C. Filippi
,
C. Umrigar
,
M. Taut
1994
Corpus ID: 11990600
We consider a model, given by two interacting electrons in an external harmonic potential, that can be solved analytically for a…
Expand
By clicking accept or continuing to use the site, you agree to the terms outlined in our
Privacy Policy
(opens in a new tab)
,
Terms of Service
(opens in a new tab)
, and
Dataset License
(opens in a new tab)
ACCEPT & CONTINUE