Related papers: Accelerating Hartree-Fock and Density Functional T…
Leveraging matrix sparsity has proven a fruitful strategy for accelerating quantum chemical calculations. Here we present the hierarchical SOS-MP2 algorithm, which uses hierarchical matrix ($\mathcal{H}^{2}$) compression of the electron…
The Hessian matrix has a number of important applications in a variety of different fields, such as optimzation, image processing and statistics. In this paper we focus on the practical aspects of efficiently computing Hessian matrices in…
(Screened) hybrid functionals are being used more and more for solid-state calculations. Usually the fraction alpha of Hartree-Fock exchange is kept fixed during the calculation, however there is no single (universal) value for alpha which…
It is demonstrated is this letter that linear multistep methods for integrating ordinary differential equations can be used to develop a family of fast forward scattering algorithms with higher orders of convergence. Excluding the cost of…
Tensor network contractions are widely used in statistical physics, quantum computing, and computer science. We introduce a method to efficiently approximate tensor network contractions using low-rank approximations, where each intermediate…
We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral…
We develop a unified approach for establishing rates of decay for the Fourier transform of a wide class of dynamically defined measures. Among the key features of the method is the systematic use of the $L^2$-flattening theorem obtained in…
In many approximate approaches to fermionic quantum many-body systems, such as Hartree-Fock and density functional theory, solving a system of non-interacting fermions coupled to some effective potential is the computational bottleneck. In…
Recently, a microscopically motivated nuclear energy density functional was derived by applying the density matrix expansion to the Hartree-Fock (HF) energy obtained from long-range chiral effective field theory two- and three-nucleon…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
Detailed derivation of the analytical, reciprocal-space approach of Hessian calculation within the self-consistent-charge density functional based tight-binding framework (SCC-DFTB) is presented. This approach provides an accurate and…
We show how the linear delta expansion, as applied to the slow-roll transition in quantum mechanics, can be recast in the closed time-path formalism. This results in simpler, explicit expressions than were obtained in the Schr\"odinger…
This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham…
Wavefunction-based quantum methods are some of the most accurate tools for predicting and analyzing the electronic structure of molecules, in particular for accounting for dynamical electron correlation. However, most methods of including…
Tensor decomposition is a fundamental tool for analyzing multi-dimensional data by learning low-rank factors to represent high-order interactions. While recent works on temporal tensor decomposition have made significant progress by…
The thermal evolution of hypernuclear compact stars is studied for stellar models constructed on the basis of covariant density functional theory in Hartree and Hartree-Fock approximation. Parametrizations of both types are consistent with…
A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the…
Tucker decomposition is proposed to reduce the memory requirement of the far-fields in the fast multipole method (FMM)-accelerated surface integral equation simulators. It is particularly used to compress the far-fields of FMM groups, which…
Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here,…
We explore a class of effective field theory models of cosmic acceleration involving a metric and a single scalar field. These models can be obtained by starting with a set of ultralight pseudo-Nambu-Goldstone bosons whose couplings to…