Related papers: Pseudopotentials, an overlooked source and remedy …
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We…
We propose a first-principles scheme for the description of the magneto-optical kerr effect within density functional theory (DFT). Though the computation of Kerr parameters is often done within DFT, starting from the conductivity or the…
Pseudogap formation is an ubiquitous phenomena in strongly-correlated superconductors, for example cuprates, heavy-fermion superconductors, and iron pnictides. As the system is cooled, an energy gap opens in the excitation spectrum before…
Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still maintain information of electron state in materials. Up to date,…
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging…
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis;…
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…
A number of authors have recently pointed out inconsistencies of results obtained with the Huang-Yang multipolar pseudo-potential for low-energy scattering [K. Huang and K. C. Yang, Phys. Rev. A, v 105, 767 (1957); later revised in K.…
Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream of theoretical electrochemists and…
The theory of electron-phonon superconductivity depends on retardation drastically reducing effects of the strong Coulomb repulsion. The standard theory only treats the lowest order diagram, which is an uncontrolled approximation. We study…
Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have developed locality error free effective core potentials,…
One of the most intriguing aspects of cuprates is a large pseudogap coexisting with a high superconducting transition temperature. Here, we study pairing in the cuprates from electron-electron interactions by constructing the pair vertex…
The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
For a one-dimensional electron-phonon system we consider the photon absorption involving electronic excitations within the pseudogap energy range. In the framework of the adiabatic approximation for the electron - phonon interactions these…
Amplitude fluctuations of the pairing field are responsible together with phase fluctuations for the pseudogap phenomena in high temperature superconductors. Here we present the more detailed theory of the amplitude and phase fluctuations…
We study the effect of semicore states on the self-energy corrections and electronic energy gaps of silicon, germanium and GaAs. Self-energy effects are computed within the GW approach, and electronic states are expanded in a plane-wave…
We investigate the feasibility of early fault-tolerant quantum algorithms focusing on ground-state energy estimation problems. In particular, we examine the computation of the cumulative distribution function (CDF) of the spectral measure…
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…