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Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
This paper presents a numerical implementation of a first-principles envelope-function theory derived recently by the author [B. A. Foreman, Phys. Rev. B 72, 165345 (2005)]. The examples studied deal with the valence subband structure of…
The electronic response of a two-dimensional (2D) electron system represents a key quantity in discussing one-electron properties of electrons in semiconductor heterojunctions, on the surface of liquid helium and in copper-oxide planes of…
An investigation of the validity of the semiclassical approximation to quantum electrodynamics in 1+1 dimensions is given. The criterion for validity used here involves the impact of quantum fluctuations introduced through a two-point…
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
From previous work arXiv:2010.09811, the semiclassical backreaction equation in 1+1 dimensions was solved and a criterion was implemented to assess the validity of the semiclassical approximation in this case. The criterion involves the…
Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
We use analytic and numerical methods to determine the density of states of a one-dimensional electron gas coupled to a spatially random quasi-static back-scattering potential of long correlation length. Our results provide insight into the…
First-principles calculations are performed to investigate the electronic states of 1/1 and 2/1 approximants with the composition Al$_{15}$Zn$_{40}$Mg$_{45}$ which is close to the quasicrystal (QC) Al$_{14.9}$Zn$_{41.0}$Mg$_{44.1}$ in which…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
In this study a computational method of the multi-reference VCA(virtual crystal approximation) pseudo-potential generation is presented. This is an extension of that proposed Ramer and Rappe [J. Phys. Chem. Sol. 61, 315(2000)], the scheme…
The quasiparticle self-consistent QS$GW$ approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy independent and Hermitian self-energy matrix…
Analogy between behavior of electrons in narrow-gap semiconductors (NGS) and relativistic electrons is reviewed. Energy bands in NGS correspond to special relativity, the latter is analogous to two-band k.p description for NGS. Maximum…
We discuss a recent approach for overcoming the poor convergence of the perturbative expansion for the thermodynamic potential of QCD. This approach is based on self-consistent approximations which allow for a gauge-invariant and manifestly…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
The Spectral Neighbor Analysis Potential (SNAP) is a classical interatomic potential that expresses the energy of each atom as a linear function of selected bispectrum components of the neighbor atoms. An extension of the SNAP form is…