Calculations based on the first-principles pseudopotential plane-wave method and density-functional theory are performed to investigate the electronic properties of graphene, bilayer graphene, multilayer graphene, and graphite. From an analysis of the electronic band structure close to the Fermi level, we have quantified the gradual change in the Fermi surface topology from the point-like struc...

We adopt an atomistic pseudopotential description of the electronic structure of self-assembled, lens-shaped InAs quantum dots within the ‘‘linear combination of bulk bands’’ method. We present a detailed comparison with experiment, including quantites such as the single-particle electron and hole energy level spacings, the excitonic band gap, the electron-electron, hole-hole, and electron-hole...

We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as plane waves. Each basis function is localized around an element, which is a small part of the global domain containing multiple atoms. We demonstrate that the resulting basis set achieves meV accuracy for ...

A short introduction to periodic bandstructure methods suitable for the calculation of Mössbauer parameters is presented. These methods are based on density functional theory (because we want to treat big and complicated systems) and must be accurate not only in the bonding region (like pseudopotential approaches), but also near the atomic nuclei since Mössbauer parameters depend crucially on t...

Previously, Turi and Borgis [J. Chem. Phys. 117, 6186 (2002)] parametrized an electron-water interaction potential, intended for use in simulations of hydrated electrons, by considering H(2)O(-) in the "static exchange" (essentially, frozen-core Hartree-Fock) approximation, then applying an approximate Phillips-Kleinman procedure to construct a one-electron pseudopotential representing the elec...

Pseudopotential SCF calculations for YaC-X, Y =H, F; X=H, F, CI, PH2, PF2 and a simple model, simulating the substituents by a homogeneous, electric field, are presented in order to rationalize the substitution effect on the C-X bond.

In this paper formulae for partial structure factors have been used to study partial structure factors of compound-forming quaternary liquid alloys by considering Hoshino’s m-component hard-sphere mixture, which is based on Percus-Yevic equation of Hiroike. Formulae are applied to NaSn (Na, Sn, NaSn, Na3Sn) which is considered as a quaternary liquid mixture with the formation of two compounds s...