Skip to search form
Skip to main content
Skip to account menu
Semantic Scholar
Semantic Scholar's Logo
Search 237,147,095 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.
2008
2008
Magnetism enhanced layer-like structure of small cobalt clusters
C. Dong
,
X. Gong
2008
Corpus ID: 121162956
The atomic and electronic structures of CoN clusters 13 N 23 are studied by density-functional calculations with generalized…
Expand
2003
2003
Density Functional Calculations of Small Anionic Clusters of Group III Nitrides
A. Costales
,
R. Pandey
2003
Corpus ID: 18512000
In this paper, we study the changes in the structural, vibrational, bonding, and electronic properties of small clusters of the…
Expand
Highly Cited
2002
Highly Cited
2002
Alphabet luminescence lines in 4H-SiC
T. Eberlein
,
C. Fall
,
Robert Jones
,
P. Briddon
,
S. Öberg
2002
Corpus ID: 56239212
First-principles density functional calculations are used to investigate antisite pairs in 4H-SiC. We show that they are likely…
Expand
2000
2000
The Mesodyn simulation of pluronic water mixtures using the ‘equivalent chain’ method
Youyong Li
,
Tingjun Hou
,
SenLi Guo
,
Kaixuan Wang
,
Xiaojie Xu
2000
Corpus ID: 13907509
The new dynamic density functional method—mesoscopic dynamics (Mesodyn)—was used to simulate microphage separation kinetics of…
Expand
1999
1999
GaP(001) and InP(001): Reflectance anisotropy and surface geometry
N. Esser
,
W. Schmidt
,
+8 authors
S. Visbeck
1999
Corpus ID: 96172152
We have investigated the optical anisotropy of GaP(001) and InP(001) surfaces. The samples were prepared by homoepitaxial…
Expand
1999
1999
Micro-Raman spectroscopic analysis of tetrahedral amorphous carbon films deposited under varying conditions
E. Liu
,
Xihang Shi
,
+4 authors
Zhili Sun
1999
Corpus ID: 54086068
The structure of tetrahedral amorphous carbon (ta-C) films deposited by a filtered cathodic vacuum arc has been studied using…
Expand
Highly Cited
1998
Highly Cited
1998
Electronic structure of benzene adsorbed on single-domain Si(001)-(2×1): A combined experimental and theoretical study
Shubha Gokhale
,
P. Trischberger
,
+6 authors
N. Rösch
1998
Corpus ID: 55522777
Benzene adsorption on a single-domain Si(001)-(2×1) surface has been studied by thermal desorption spectroscopy (TPD) and angle…
Expand
1997
1997
Comparing the acidities of zeolites and SAPOs from first principles
R. Shah
,
J. Gale
,
M. Payne
1997
Corpus ID: 55084383
First-principles density functional calculations using periodic boundary conditions are used to demonstrate that SAPO-34 is less…
Expand
Highly Cited
1994
Highly Cited
1994
A density functional/molecular dynamics study of the structure of liquid nitromethane
J. Seminario
,
Monica C. Concha
,
P. Politzer
1994
Corpus ID: 97991258
A molecular dynamics simulation of liquid nitromethane has been carried out, in which a density functional (DF) procedure was…
Expand
Highly Cited
1991
Highly Cited
1991
Born-Oppenheimer dynamics using density-functional theory: Equilibrium and fragmentation of small sodium clusters
R. Barnett
,
U. Landman
,
A. Nitzan
,
G. Rajagopal
1991
Corpus ID: 13691093
The properties of small neutral and positively charged sodium clusters and the fragmentation dynamics of Na++4 are investigated…
Expand