Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files

TL;DR: In this article, a density functional theory with numerical atomic functions was used to predict the fine structures of Mo-E, Mo-X, Co-Mixed Mo-edge (Mo-X), Co-E and Corner sites.

TL;DR: The authors' data represents a validated database of PPs for SIESTA DFT calculations, and extensive transferability tests guarantee the usefulness of these PPs.

TL;DR: In this paper, the type of ferroelectric coupling and the atomistic and electronic structure of SnTe films ranging from 2 to 40 atomic layers (ALs) were examined on freestanding samples, to which atomic layers were gradually added.

TL;DR: In this article, a facile dissociation of water by layered group-IV monochalcogenides was demonstrated within 10 ns from room-temperature Car-Parrinello molecular dynamics calculations under standard temperature and pressure conditions.

TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.

TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.

TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.

TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.