density-functional theory , DFT (abbreviation)

Kohn was credited with the development of the density-functional theory.

He is known for his highly cited work on the density-functional theory of atomic and molecular structure.

His previous work on the density-functional theory of dense plasmas is now a well-established method in the field.

These can be fit into a larger set of experimental data, or materials properties derived from more fundamental simulation models such as density-functional theory.

Key words: density-functional theory, exchange-correlation functionals, current density.

Strictly correlated electrons in density-functional theory, Phys.

Key words: core-electron binding energies, density-functional theory, glycine.

Transition-metal chemistry, homogeneous catalysis (typically applying density-functional theory methods).

Ab initio pseudopotentials for electronic structure calculations of poly- atomic systems using density-functional theory.

It is possible to use first-principles methods such as density-functional theory to map the anharmonic potential experienced by the atoms in both molecules and solids.

He was also contributed in the development and benchmarking of exchange-correlation functionals in Kohn-Sham density-functional theory.

M. Seidl, Strong-interaction limit of density-functional theory, Phys.

The team will investigate whether linear approaches to chemical computation can be used in density-functional theory - the tool used to predict the geometry of molecules.

Octopus (software), a software package for density-functional theory (DFT)

Density-functional theory calculations may be performed using one of the following commands: DFT calculate functional of a previously computed density.

Intramolecular rearrangements of methoxysiloxycarbene have been investigated by means of ab Initio molecular orbital theory and density-functional theory calculations.

Soccoro, a collaborative effort with Wake Forest and Vanderbilt Universities, is object-oriented software for performing electronic-structure calculations based on density-functional theory.

Density-functional theory, classical molecular dynamics and kinetic Monte Carlo simulations are widely used to study the properties of defects in solids with computer simulations.

Our research has demonstrated that density-functional theories have the capability to predict energies of molecules and chemical reactions with precision in the order of a few kcal/mol.

"Unified Approach for Molecular Dynamics and Density-Functional Theory" Physical Review Letters, Vol.

Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work.

Properties obtained using both the generalized gradient approximation (GGA) and the meta-GGA in density-functional theory are compared.

The Thomas-Fermi model of 1927 used a kinetic energy functional for a noninteracting uniform electron gas in a first attempt of density-functional theory of electronic structure:

G. Buttazzo, L. De Pascale, and P. Gori-Giorgi, Optimal-transport formulation of electronic density-functional theory, Phys.

His book with Robert G. Parr, Density-Functional Theory of Atoms and Molecules, is considered to be the basic textbook in the field of density functional theory.