Related papers: FEAST nonlinear eigenvalue algorithm for $GW$ quas…
The Hubbard model is implemented in real-space Green's function calculations of x-ray spectra using an effective self-energy adapted from the LSDA+U method of Anisimov et al. This self-energy consists of an energy-dependent many-pole…
A new cumulant-based $GW$ approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this…
We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
We have developed a multi-GPU version of the quasiparticle self-consistent $GW$ (QSGW), a cutting-edge method for describing electronic excitations in a first-principles approach. While the QSGW calculation algorithm is inherently…
This article is devoted to computing the eigenvalue of the Laplace eigenvalue problem by the weak Galerkin (WG) finite element method with emphasis on obtaining lower bounds. The WG method is on the use of weak functions and their weak…
We describe a novel algorithm for solving general parametric (nonlinear) eigenvalue problems. Our method has two steps: first, high-accuracy solutions of non-parametric versions of the problem are gathered at some values of the parameters;…
We develop and analyze a fault-tolerant quantum algorithm for computing $n$-th order response properties necessary for analysis of non-linear spectroscopies of molecular and condensed phase systems. We use a semi-classical description in…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…
We present a complete prescription for the numerical calculation of surface Green's functions and self-energies of semi-infinite quasi-onedimensional systems. Our work extends the results of Sanvito et al. [1] generating a robust algorithm…
In our work we construct a Hamiltonian, whose eigenstates approximate the solutions of the self-consistent Hartree-Fock equations for nonrelativistic atoms and ions. Its eigenvalues are given by completely algebraic expressions and the…
In this paper, a novel adaptive finite element method is proposed to solve the Kohn-Sham equation based on the moving mesh (nonnested mesh) adaptive technique and the augmented subspace method. Different from the classical self-consistent…
The $GW$ approximation to many-body perturbation theory is a reliable tool for describing charged electronic excitations, and it has been successfully applied to a wide range of extended systems for several decades using a plane-wave basis.…
We introduce a method that allows for the calculation of quasi-particle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability…
The FEAST eigenvalue algorithm is a subspace iteration algorithm that uses contour integration in the complex plane to obtain the eigenvectors of a matrix for the eigenvalues that are located in any user-defined search interval. By…
By recasting the non-linear frequency-dependent $GW$ quasiparticle equation into a linear eigenvalue problem, we explain the appearance of multiple solutions and unphysical discontinuities in various physical quantities computed within the…
Hedin's $GW$ approximation to the electronic self-energy has been impressively successful to calculate quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly…
We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…
The FEAST algorithm is a subspace iteration method that uses a spectral projector as a rational filter in order to efficiently solve interior eigenvalue problems in parallel. Although the solutions from the FEAST algorithm converge rapidly…