Separable dual-space Gaussian pseudopotentials.

Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets.

We describe the implementation of a separable pseudopotential into the dual space approach for ab initio density-functional calculations using Gaussian basis functions. We apply this Gaussian dual space method ~GDS/DFT! to the study of II-VI semiconductors ~II5Zn, Cd, Hg; VI5S, Se, Te, Po!. The results compare well with experimental data and demonstrate the general transferability of the separa...

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations.

By adding a nonlinear core correction to the well established dual space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew-Burke-Ernzerhof [J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)] functional and demonstrate that they exhibit excellent accuracy. Our benchmarks for the G2-1 test s...

Designed nonlocal pseudopotentials for enhanced transferability

A pseudopotential generation method is presented which significantly improves transferability. The method exploits flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential @Phys. Rev. Lett. 48, 1425 ~1982!#. By adjusting the functional form of the local potential, we are able to improve the agreement with all-electron calculations. Results are presented for ...

Alternative approach to separable first-principles pseudopotentials.

Efficient scaling of calculations involving separable nonlocal potentials

We examine the system-size scaling behavior for performing nonlocal operations in first-principles totalenergy and force computations. A procedure is derived and demonstrated for computing the nonlocal part of the total energy and its derivatives in O(Na log2Na) operations ~where Na is the number of atoms! for calculations involving separable, nonlocal pseudopotentials. This procedure is perfor...