Add to ORKGThe localised version of the density functional based norm-conserving pseudopotential has already been applied to various metallic solids and aggregate state properties with some success. Applications to the study of liquid phonons and to the surface dynamics are specially discussed in the present paper. An analytic fit to the pseudopotential is obtained and further application to molecular dynamics is indicated
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...
We extend the recently developed converse NMR approach [Thonhauser et al., J. Chem. Phys. 131, 10110...
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...
We present in full detail a newly developed formalism enabling density functional perturbation theor...
We generalize density-functional perturbation theory for lattice dynamics to Vanderbilt's ultrasoft ...
A method is presented for the generation of valence-only local Hamiltonians, or pseudo-Hamiltonians,...
A method is presented for the generation of valence-only local Hamiltonians, or pseudo-Hamiltonians,...
Some years ago Kleinman and Bylander [Phys. Rev. Lett. 48, 1425 (1982)] proposed a fully nonlocal fo...
We investigate the portability of standard norm-conserving pseudopotentials outside the density func...
Density-functional perturbation theory for lattice dynamics is presented in a general framework whic...
Density-functional perturbation theory for lattice dynamics is presented in a general framework whic...
We present in full detail a newly developed formalism enabling density functional perturbation theor...
The accuracy of local pseudopotentials (LPSs) is one of two major determinants of the fidelity of or...
We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that wou...
We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that wou...
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...
We extend the recently developed converse NMR approach [Thonhauser et al., J. Chem. Phys. 131, 10110...
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...
We present in full detail a newly developed formalism enabling density functional perturbation theor...
We generalize density-functional perturbation theory for lattice dynamics to Vanderbilt's ultrasoft ...
A method is presented for the generation of valence-only local Hamiltonians, or pseudo-Hamiltonians,...
A method is presented for the generation of valence-only local Hamiltonians, or pseudo-Hamiltonians,...
Some years ago Kleinman and Bylander [Phys. Rev. Lett. 48, 1425 (1982)] proposed a fully nonlocal fo...
We investigate the portability of standard norm-conserving pseudopotentials outside the density func...
Density-functional perturbation theory for lattice dynamics is presented in a general framework whic...
Density-functional perturbation theory for lattice dynamics is presented in a general framework whic...
We present in full detail a newly developed formalism enabling density functional perturbation theor...
The accuracy of local pseudopotentials (LPSs) is one of two major determinants of the fidelity of or...
We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that wou...
We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that wou...
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...
We extend the recently developed converse NMR approach [Thonhauser et al., J. Chem. Phys. 131, 10110...
We review the basic concepts underlying the use of plane wave basis sets for the implementation of D...