Related papers: Calculating the Energy Band Structure Using Sampli…
The work is necessitated by search for new materials to detect ionizing radiation. The rare-earth ions doped with ternary alkali earth-halide systems are promising scintillators showing high efficiency and energy resolution. Some aspects of…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here we…
Topological Quantum Chemistry (TQC) has recently emerged as a instrumental tool to characterize the topological nature of both fermionic and bosonic band structures. TQC is based on the study of band representations and the localization of…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We propose a method for crystal structure prediction based on a new structure generation algorithm and on-lattice machine learning interatomic potentials. Our algorithm generates the atomic configurations assigning atomic species to sites…
The increasing demand for renewable energy and shortage of resources in today's world has been stimulating researchers to explore means for the extraction of energy from wasted heat sources. Thermoelectric materials can convert thermal…
A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport…
We present a massively parallel algorithm for calculating the self-energy in self-consistent finite temperature perturbation theory for lattice models. The algorithm uses analytic functions with appropriate asymptotic high frequency…
Recently, bootstrap methods from conformal field theory have been adapted for studying the energy spectrum of various quantum mechanical systems. In this paper, we consider the application of these methods in obtaining the spectrum from the…
Energies of a certain class of fullerene molecules (elongated, contracted, and regular icosahedral fullerenes) are numerically calculated using a microscopic description of carbon-carbon bonding. It is shown how these results can be…
Considerable inroads have recently been made on algorithms to determine the sample potential from four-dimensional scanning transmission electron microscopy data from thick samples where multiple scattering cannot be neglected. This paper…
A function has been proposed to evaluate the electron density model constructed by inverse Fourier transform using the observed structure amplitudes and trial phase set. The strategy of this function is applying an imaginary electron…
A method for the analysis of the power pattern of phased array antennas (PAs) based on the quantum Fourier transform (QFT) is proposed. The computation of the power pattern given the set of complex excitations of the PA elements is…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
In this paper, using the quantum multistream model, we develop a method to study the electronic band structure of plasmonic excitations in streaming electron gas with arbitrary degree of degeneracy. The multifluid quantum hydrodynamic model…
Numerical calculation of modes in dispersive and absorptive systems is performed using the finite element method. The dispersion is tackled in the frame of an extension of Maxwell's equations where auxiliary fields are added to the…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…