Related papers: Tensor hypercontraction for self-consistent vertex…
We develop a concise self-consistent perturbation expansion for superconductivity where all the pair processes are naturally incorporated without drawing "anomalous" Feynman diagrams. This simplification results from introducing an…
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…
The symmetry-constrained response tensors on transport, optical, and electromagnetic effects are of central importance in condensed matter physics because they can guide experimental detections and verify theoretical calculations. These…
Copositivity of tensors plays an important role in vacuum stability of a general scalar potential, polynomial optimization, tensor complementarity problem and tensor generalized eigenvalue complementarity problem. In this paper, we propose…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
In the description of the interaction between electrons beyond the classical Hartree picture, bare exchange often yields a leading contribution. Here we discuss its effect on optical spectra of solids, comparing three different frameworks:…
The conductivity of the two-dimensional Hubbard model is particularly relevant for high-temperature superconductors. Vertex corrections are expected to be important because of strongly momentum dependent self-energies. We use the…
The spectral decomposition of a symmetric, second-order tensor is widely adopted in many fields of Computational Mechanics. As an example, in elasto-plasticity under large strain and rotations, given the Cauchy deformation tensor, it is a…
Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a…
We investigate the exchange effect between the final atom's bound electrons and those emitted in the allowed $\beta$-decay of the initial nucleus. The electron wave functions are obtained with the Dirac-Hartree-Fock-Slater self-consistent…
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an…
We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0{\Gamma}). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials…
A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids. The exchange-correlation…
Configuration-space matrix elements of N-body potentials arise naturally and ubiquitously in the Ritz-Galerkin solution of many-body quantum problems. For the common specialization of local, finite-range potentials, we develop the eXact…
In periodic systems, the Hartree-Fock (HF) exchange energy exhibits the slowest convergence of all HF energy components as the system size approaches the thermodynamic limit. We demonstrate that the recently proposed staggered mesh method…
We consider two hypothesis testing problems for low-rank and high-dimensional tensor signals, namely the tensor signal alignment and tensor signal matching problems. These problems are challenging due to the high dimension of tensors and…
The applicability of a broken symmetry version of the $G_0W_0$ approximation to the calculation of isotropic exchange coupling constants has been studied. Using a simple H--He--H model system the results show a significant and consistent…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
The stochastic resolution of identity (sRI) approximation significantly reduces the computational scaling of CC2 from O(N^5) to O(N^3), where N is a measure of system size. However, the inherent stochastic noise, while controllable, can…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…