Related papers: Bridging the size gap between density-functional a…
A universal set of third--nearest neighbour tight--binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of $N$ stacked $sp^2$ graphene layers ($N=1... \infty$) with $AB$ stacking sequence. The QP bands…
We show that two-dimensional band insulators, with vanishing bulk polarization, obey bulk-and-edge to corner charge correspondence stating that the knowledge of the bulk and the two corresponding ribbon band structures uniquely determines…
We develop an $e_g$ orbital, $t$-$J$-like model of a single charge doped into a two-dimensional plane with ferromagnetic spin order and alternating orbital order, and present its solution by Green's functions in the variational…
A model of dense plasmas relying on the superconfiguration approximation is presented. In each superconfiguration the nucleus is totally screened by the electrons in a Wigner-Seitz sphere (ion-sphere model). Superconfigurations of the same…
We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal…
A method to solve the Schr\"{o}dinger equation based on the use of constant particle-particle interaction potential surfaces is proposed. The many-body wave function is presented in configuration interaction form with coefficients -…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
Microscopy research often requires recovering particle-size distributions in three dimensions from only a few (10 - 200) profile measurements in the section. This problem is especially relevant for petrographic and mineralogical studies,…
Moir\'{e} systems such as magic-angle twisted bilayer graphene have attracted significant attention due to their ability to host correlated phenomena including superconductivity and strongly correlated insulating states. By defining the…
Vacuum polarization corrections to the energy levels of bound electrons are calculated using a perturbative path integral formalism. We apply quantum electrodynamics in a framework which treats the strong binding nuclear field to all…
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects…
Electronic excitations and optical spectra of $CdF_{2}$ are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body perturbation theory. The GW scheme proposed by Hedin has been…
Thermal broadening of the quasi-particle peak in the spectral function is an important physical feature in many statistical systems, but it is difficult to calculate. To tackle this problem, we propose the $H$-expanded basis within the…
The BCS and/or HFB theories are extended by treating the effect of four quasi-particle states perturbatively. The approach is tested on the pairing hamiltonian, showing that it combines the advantage of standard perturbation theory valid at…
The paper discusses the applicability of WKB and Born (small perturbations) approximations in the problem of the backscattering of quantum particles and classical waves by one-dimensional smooth potentials with amplitudes small compared to…
We obtain the generalized quasi-Keplerian parametrization for compact binaries on quasihyperbolic orbits at second post-Newtonian (2PN) order in a class of massless scalar-tensor theories, extending the analogous results for quasielliptic…
The finite basis set method is commonly used to calculate atomic spectra, including QED contributions such as bound-electron self-energy. Still, it remains problematic and underexplored for vacuum-polarization calculations. We fill this gap…
Higher-order WKB methods are used to investigate the border between the solvable and insolvable portions of the spectrum of quasi-exactly solvable quantum-mechanical potentials. The analysis reveals scaling and factorization properties that…
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…
Strong interaction between electrons in two-dimensional systems in the presence of a high magnetic field gives rise to fractional quantum Hall states that host quasiparticles with fractional charge and fractional exchange statistics. Here,…