We present a real space method for electronic structure calculations of periodic systems. Our method is based on self-consistent solution of the Kohn-Sham equations on a uniform threedimensional grid. A higher-order finite difference method is combined with ab initio pseudopotentials. The kinetic energy operator, the non-local term of the ionic pseudopotential and the Hartree and exchange-corre...

We have applied the technique of evaluating a nonlocal pseudopotential with a trial function to give an approximate, local many-body pseudopotential which was used in a valence-only diffusion Monte Carlo (DMC) calculation. The pair and triple correlation terms in the trial function have been carefully optimized to minimize the effect of the locality approximation. We discuss the accuracy and co...

We present an efficient method for obtaining the effective single-particle potential for electrons within density functional theory (DFT). In contrast to the independent atom model (IAM) often used to interpret microscopy experiments, our method includes the contributions from charge redistribution and exchange-correlation interactions in a realistic system. The method allows calculation of the...

The pseudopotential lattice Boltzmann (LB) model is a popular model in the LB community for simulating multiphase flows. Recently, several thermal LB models, which are based on the pseudopotential LB model and constructed within the framework of the double-distribution-function LB method, were proposed to simulate thermal multiphase flows [G. Házi and A. Márkus, Phys. Rev. E 77, 026305 (2008); ...

We show how to describe the coupling of electrons to nonuniform magnetic fields in the framework of the widely used norm-conserving pseudopotential approximation for electronic structure calculations. Our derivation applies to magnetic fields that are smooth on the scale of the core region. The method is validated by application to the calculation of the magnetic susceptibility of molecules wit...

In this review, I will describe the combination of pseudopotentials and density functional theory to determine the electronic structure of matter. This combination called the pseudopotential-density functional method (PDFM) represents the most popular technique for examining a wide range of structural and electronic properties. I will will illustrate applications of the PDFM to problems of curr...

We present a reformulation of the plane-wave pseudopotential method for insulators. This new approach allows us to perform density-functional calculations by solving directly for ‘‘nonorthogonal generalized Wannier functions’’ rather than extended Bloch states. We outline the theory on which our method is based and present test calculations on a variety of systems. Comparison of our results wit...