Related papers: Automatic State Interaction with Large Localized A…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We consider 1D lattices described by Hubbard or Bose-Hubbard models, in the presence of periodic high-frequency perturbations, such as uniform ac force or modulation of hopping coefficients. Effective Hamiltonians for interacting particles…
Multilayer graphene systems with a rhombohedral stacking order harbor nearly flat bands in their single-particle spectrum. We propose ansatz states to describe the surface-localized states of flat band electrons. The absence of kinetic…
Correlation of interacting particles is studied in their dynamics and localization in ideal and disordered lattice systems with the help of numerical tools. Both 1D and 2D systems are considered. In 1D lattices with long-range hopping,…
This series of papers has two broader aims: 1) Construct a theory for multi-partite open quantum systems comprising several layers of structure with self-consistent back-actions. Develop the graded influence action formalism…
We extend the study of finite-entanglement scaling from one-dimensional gapless models to two-dimensional systems with a Fermi surface. In particular, we show that the entanglement entropy of a contractible spatial region with linear size…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…
Multibody simulation with frictional contact has been a challenging subject of research for the past thirty years. Rigid-body assumptions are commonly used to approximate the physics of contact, and together with Coulomb friction, lead to…
In this paper, we show that a system of localized particles, satisfying the Fermi statistics and subject to finite-range interactions, can be exactly solved in any dimension. In fact, in this case it is always possible to find a finite…
The spectrum of excited states observed in the finite volume of lattice QCD is governed by the discrete symmetries of the cubic group. This finite group permits the mixing of orbital angular momentum quanta in the finite volume. As…
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We…
We introduce a family of methods for the full configuration interaction problem in quantum chemistry, based on the fast randomized iteration (FRI) framework [L.-H. Lim and J. Weare, SIAM Rev. 59, 547 (2017)]. These methods, which we term…
The state-space method is adapted to obtain three dimensional exact solutions for the static and damped dynamic behaviors of simply supported general laminates. The state-space method is written in a general form that permits to handle both…
We study a one-dimensional atomic lattice gas in which Rydberg atoms are excited by a laser and whose external dynamics is frozen. We identify a parameter regime in which the Hamiltonian is well-approximated by a spin Hamiltonian with…
The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a…
In this paper we present a computational procedure that utilizes real-space grids to obtain high precision approximations of electrostatically confined few-electron states such as those that arise in gated semiconductor quantum dots. We use…
A robust method to handle vacuum and near vacuum regions in hybrid simulations for space and astrophysical plasmas is presented. The conventional hybrid simulation model dealing with kinetic ions and a massless charge-neutralizing electron…