We present a pseudopotential approach to the calculation of the excitonic spectrum of semiconductor quantum dots. Starting from a many-body expansion of the exciton wave functions in terms of singlesubstitution Slater determinants constructed from pseudopotential single-particle wave functions, our method permits an accurate and detailed treatment of the intraconfiguration electron-hole Coulomb...

The recent paper of M. Dolg is discussed and his critical remarks with respect to the Generalized Relativistic Effective Core Potential (GRECP) method are shown to be incorrect. Some main features of GRECP are discussed as compared with the " energy-consistent/adjusted " pseudopotential and with the conventional shape-consistent RECP.

The concentration dependency of the isothermal compressibility of the Na-Cs liquid alloy at T=373K is calculated by the variational method with hard-sphere reference system. The local Animalu-Heine model pseudopotential and Toigo-Woodruff exchange-correlation function are used for the calculation. Very good agreement with experimental data is achieved.

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...

The spin-polarization at the V~001! surface has been studied by using different local @local spin-density approximation ~LSDA!# and semilocal @generalized gradient approximation ~GGA#! approximations to the exchange-correlation potential of DFT within two ab initio methods: the all-electron tight-binding linear muffin-tin orbital atomic-sphere approximation and the pseudopotential linear combin...

The comparison study of high pressure superconducting state of recently synthesized H3S and PH3 compounds are conducted within the framework of the strong-coupling theory. By generalization of the standard Eliashberg equations to include the lowest-order vertex correction, we have investigated the influence of the nonadiabatic effects on the Coulomb pseudopotential, electron effective mass, ene...

In this paper, the viability of using a genetic algorithm to find band structure parameters for empirical pseudopotential method (EPM) calculations is demonstrated by applying a genetic algorithm to find the EPM parameters for 4H-SiC. The form of the pseudopotential for 4H-SiC and the 19 form factors found by the genetic algorithm to fit the band structure to experimentally measured indirect en...

We present netDFT: JAVA Density Functional Theory, a Java program to solve the KSDFT equation using pseudopotential method get solid’s band structure and total energy. netDFT provides framework for testing XC functional prototypes academics. can also be used as tool study algorithms equations. The calculation of energy agrees with results obtained by Quantum Espresso.