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.

Department for Transport officials claim it will create at least 100,000 jobs.

We believe what the Department for Transport has suggested is something which would work.

However, the plan has not been approved by the Department for Transport.

Support has also been forthcoming from the Department for Transport.

The plan will also be submitted to the Department for Transport.

According to the Department for Transport, 1.6 million driving tests are taken each year.

I believe the Department for Transport is resistant to this.

The Department for Transport insisted the new service would be better than the current one.

According to the Department for Transport, the first phase alone would help create 40,000 jobs.

The Department for Transport said it was taking the matter "very seriously".

Or, to be more precise, its very own Department for Transport doesn’t.

At the Department for Transport, they are on their third permanent secretary.

Several of these ideas have already been rejected by the Department for Transport.

"You won't hear her using that language," said a Department for Transport source.

The average speed there has dropped by just 1.3mph, according to the Department for Transport.

And the Department for Transport's new consultation paper is looking at ways to make that happen.

Instead, the line will be regulated directly by the Department for Transport.

The Department for Transport said his comments had been taken out of context.

The Department for Transport said staff involved with security were given "sufficient" training.

This radical solution can’t have been lost on the Department for Transport.

The Department for Transport said it had spent extra money on roads.

The Department for Transport holds a full list of suppliers.

The Department for Transport has held a consultation, with a decision due later this year.

All passengers, even children, face potential selection, the Department for Transport said.

He has been an enormously effective minister in the Department for Transport.