Related papers: Numerically Stable Resonating Hartree-Fock
Higher precision efficient computation of period 1 relaxation oscillations of strongly nonlinear and singularly perturbed Rayleigh equations with external periodic forcing is presented. The computations are performed in the context of…
Current Non-Orthogonal Configuration Interaction (NOCI) methods often use a set of Self-Consistent Field (SCF) states selected based on chemical intuition. However, it may be challenging to track these SCF states across a dissociation…
A new approach using a hyperbolic-equation system (HES) is proposed to solve for the electron fluids in quasi-neutral plasmas. The HES approach avoids treatments of cross-diffusion terms which cause numerical instabilities in conventional…
We use a recently proposed perturbative numerical renormalization group algorithm to investigate ground-state properties of a frustrated three dimensional Heisenberg model on an anisotropic lattice. We analyze the ground state energy, the…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We extend the method of time delay proposed by Eisenbud and Wigner, to search for unstable states formed by eta mesons and the 3He nucleus. Using few body equations to describe eta-3He elastic scattering, we predict resonances and unstable…
Modeling extreme-mass-ratio inspirals hinges on the accurate and efficient computation of gravitational-wave fluxes from generic Kerr orbits. Conventional frequency-domain techniques are often limited by costly auxiliary parameter searches…
We have performed self-consistent Brueckner-Hartree-Fock (BHF) and its renormalized theory to the structure calculations of finite nuclei. The $G$-matrix is calculated within the BHF basis, and the exact Pauli exclusion operator is…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a…
We present a time-dependent localized Hartree-Fock density-functional linear response approach for the treatment of photoionization of atomic systems. This approach employs a spin-dependent localized Hartree-Fock (SLHF) exchange potential…
We calculate the Hartree-Fock energy of a density-wave in a spin polarized two-dimensional electron gas using a short-range repulsive interaction. We find that the stable ground state for a short-range potential is always either the…
We introduce a novel numerical method, named the Robin Hood method, of solving electrostatic problems. The approach of the method is closest to the boundary element methods, although significant conceptual differences exist with respect to…
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
The mean-field solutions of electronic excited states are much less accessible than ground state (e.g.\ Hartree-Fock) solutions. Energy-based optimization methods for excited states, like $\Delta$-scf, tend to fall into the lowest solution…
In this paper, we consider numerical approximation of an electrically conductive ferrofluid model, which consists of Navier-Stokes equations, magnetization equation, and magnetic induction equation. To solve this highly coupled, nonlinear,…
Eigenvector continuation (EC) has recently attracted a lot attention in nuclear structure and reactions as a variational resummation tool for many-body expansions. While previous applications focused on ground-state energies, excited states…
We theoretically study high-harmonic generation (HHG) from transition metal elements Mn and Mn$^+$, using full-dimensional, all-electron, first-principles simulations. The HHG spectra calculated with the time-dependent complete-active-space…