相关论文: Ab initio electron-defect interactions using Wanni…

Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole Fr\"ohlich term can be included in current…

We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software packages…

We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…

Graphite is the most widely used and among the most widely-studied anode materials for lithium-ion batteries. With increasing demands on lithium batteries to operate at lower temperatures and higher currents, it is crucial to understand…

The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

Frequency estimation is a fundamental problem in many areas. The well-known A&M and its variant estimators have established an estimation framework by iteratively interpolating the discrete Fourier transform (DFT) coefficients. In general,…

Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…

Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…

Fundamental flaws in the Heisenberg Hamiltonian are highlighted in the context of its application to BCC Fe, including the particular issues arising when modelling lattice defects. Exchange integrals are evaluated using the magnetic force…

We propose a two-dimensional time-reversal invariant system of essentially non-interacting electrons on a square lattice that exhibits configurations with fractional charges e/2. These are vortex-like topological defects in the dimerization…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…

We present an accurate and efficient algorithm to calculate the electrostatic interaction of charged point particles with partially periodic boundary conditions that are confined along the nonperiodic direction by two metallic parallel…

We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…

A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…

We derive efficient and reliable goal-oriented error estimations, and devise adaptive mesh procedures for the finite element method that are based on the localization of a posteriori estimates. In our previous work [SIAM J. Sci. Comput.,…

The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…

We study particle-hole instabilities in the framework of the spin-fermion (SF) model. In contrast to previous studies, we assume that adjacent hot spots can overlap due to a shallow dispersion of the electron spectrum in the antinodal…

The calculation of the full counting statistics of the charge within a finite interval of an interacting one-dimensional system of electrons is a fundamental, yet as of now unresolved problem. Even in the non-interacting case, charge…