Related papers: Tensor hypercontraction for fully self-consistent …
High-order derivatives of Green's functions are a key ingredient in Taylor-based fast multipole methods, Barnes-Hut $n$-body algorithms, and quadrature by expansion (QBX). In these settings, derivatives underpin either the formation,…
We derive a low-scaling $G_0W_0$ algorithm for molecules, using pair atomic density fitting (PADF) and an imaginary time representation of the Green's function and describe its implementation in the Slater type orbital (STO) based Amsterdam…
The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional.…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral (ERI)…
Perturbation theory using self-consistent Green's functions is one of the most widely used approaches to study many-body effects in condensed matter. On the basis of general considerations and by performing analytical calculations for the…
The concept of a self-consistent field in the theory of superconductivity based on the diagram method of the time-dependent perturbation theory is presented. It is shown that the well-known Bardeen-Cooper-Schrieffer equation for the order…
Nonequilibrium Green's functions provide a powerful tool for computing the dynamical response and particle exchange statistics of coupled quantum systems. We formulate the theory in terms of the density matrix in Liouville space and…
In scientific fields such as quantum computing, physics, chemistry, and machine learning, high dimensional data are typically represented using sparse tensors. Tensor contraction is a popular operation on tensors to exploit meaning or alter…
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…
We study a two-band Hubbard model in the limit of infinite dimensions, using a combination of analytical methods and Monte-Carlo techniques. The normal state is found to display various metal to insulators transitions as a function of…
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…
The newly developed Gorkov-Green's function approach represents a promising path to the ab initio description of medium-mass open-shell nuclei. We discuss the implementation of the method at second order with a two-body interaction, with…
A "super-atom" conceptual interface between chemistry and physics is proposed in order to assist in the search for higher TC superconductors. High-TC superconductivity HTSC is articulated as the entanglement of two disjoint electronic…
We theoretically demonstrate the quenching effect in below-threshold high harmonic generation (HHG) by using the time-dependent density-functional theory (TDDFT) and solving the time-dependent Schr\"{o}dinger equation (TDSE). It is shown…
We present a massively parallel algorithm for calculating the self-energy in self-consistent finite temperature perturbation theory for lattice models. The algorithm uses analytic functions with appropriate asymptotic high frequency…
We explore the dynamics of the three-dimensional compressible Taylor--Green vortex from the perspective of kinetic theory by directly solving the six-dimensional Boltzmann equation. This work studies the connections between molecular-scale…
We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a…
We investigate the Josephson effect between two coupled superconductors, coupled by the tunneling of pairs of electrons, in the regime that their energy level spacing is comparable to the bulk superconducting gap, but neglecting any…
We investigate the effect of interchain repulsive interaction on the pairing symmetry competition in quasi-one-dimensional organic superconductors (TMTSF)$_2$X by applying random phase approximation and quantum Monte Carlo calculation to an…