Related papers: A black-box, general purpose quadratic self-consis…

Computations of incompressible flows with velocity boundary conditions require solution of a Poisson equation for pressure with all Neumann boundary conditions. Discretization of such a Poisson equation results in a rank-deficient matrix of…

We study the performance of self-consistent mean-field and beyond-mean-field approximations in shell-model valence spaces. In particular, Hartree-Fock-Bogolyubov, particle-number variation after projection and projected generator coordinate…

We calculate the Schiff moments of the nuclei 199Hg and 211Ra in completely self-consistent odd-nucleus mean-field theory by modifying the Hartree-Fock-Bogoliubov code HFODD. We allow for arbitrary shape deformation, and include the effects…

We present a systematically improvable tensor hypercontraction (THC) factorization based on interpolative separable density fitting (ISDF). We illustrate algorithmic details to achieve this within the framework of Becke's atom-centered…

The simulation of excited states at low computational cost remains an open challenge for electronic structure (ES) methods. While much attention has been given to orthogonal ES methods, relatively little work has been done to develop…

We investigate the existence of holomorphic Hartree-Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree-Fock solutions for H$_{2}$ and H$_{4}^{2+}$ and report the emergence of holomorphic solutions at…

We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…

Many problems in physical chemistry involve systems that are coupled to an environment, such as a molecule interacting with an adjacent surface, possibly resulting in meta-stable molecular states where electron density is transferred to the…

An effective quantum field theory (QFT) with a manifest UV/IR connection, so as to be valid for arbitrarily large volumes, can successfully be applied to the cosmological dark energy problem as well as the cosmological constant (CC)…

This paper proposes a safety-critical control design approach for nonlinear control affine systems in the presence of matched and unmatched uncertainties. Our constructive framework couples control barrier function (CBF) theory with a new…

HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…

We present the first uniform XP exact algorithm for unconstrained binary optimization of quadratic, polynomial, fractional, and other objectives under a single parameter, the differentially affine (DA) rank $r$. An objective $f: \{0,1\}^n…

Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…

We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…

QCD is not supersymmetrical in the traditional sense -- the QCD Lagrangian is based on quark and gluonic fields, not squarks nor gluinos. However, its hadronic eigensolutions conform to a representation of superconformal algebra, reflecting…

Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…

We propose a high-precision numerical quadrature framework based on local Fourier extension (LFE) approximations. The method constructs, on each subinterval, a truncated-SVD stabilized local Fourier continuation of the integrand on an…

Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…

In this work, we present a one-step second-order converger for state-specific (SS) and state-averaged (SA) complete active space self-consistent field (CASSCF) wave functions. Robust convergence is achieved through step restrictions using a…

In this paper, necessary and sufficient conditions for the self-orthogonality of t-generator quasi-cyclic (QC) codes are presented under the Euclidean, Hermitian, and symplectic inner products, respectively. Particularly, by studying the…