Related papers: Generalized Many-Body Expanded Full Configuration …
A number of experimental platforms for quantum simulations of disordered quantum matter, from dipolar systems to trapped ions, involve degrees of freedom which are coupled by power-law decaying hoppings or interactions, yet the interplay of…
We propose an efficient deterministic method to calculate the full configuration interaction (FCI) ground state energy. This method leverages the sparseness of the Lanczos basis vectors that span the Krylov subspace associated with the…
Universality is a powerful concept in physics, allowing one to construct physical descriptions of systems that are independent of the precise microscopic details or energy scales. A prime example is the Fermi gas with unitarity limited…
We study bulk particle transport in a Fermi-Hubbard model on an infinite-dimensional Bethe lattice, driven by a constant electric field. Previous numerical studies showed that one dimensional analogs of this system exhibit a breakdown of…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large…
Many-body perturbation theory (MBPT) based on Green's functions and Feynman diagrams provides a fundamental theoretical framework for various \emph{ab initio} computational approaches in molecular and materials science, including the random…
Using finite basis sets, it is shown how to construct a local Hamiltonian, such that one of its infinitely many degenerate eigenfunctions is the ground state full configuration interaction (FCI) wave function in that basis set. Formally,…
By introducing appropriate lattice parameters for a bi-lattice smoothly connecting the hexagonal close-packed (hcp) with the cuboidal structures, namely the body-centered (bcc) and the face centered cubic (fcc) lattices, we were able to map…
The correction of the self-interaction error (SIE) that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. In this article we apply the very recently developed Fermi-orbital based…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
In a previous paper we proposed a Projected Configuration Interaction method that uses sets of axially deformed single particle states to build up the many body basis. We show that the choice of the basis set is essential for the efficiency…
Flat band (FB) systems provide ideal playgrounds for studying correlation physics, whereas multi-orbital characteristics in real materials are distinguished from most simple FB models. Here, we propose a systematic and versatile framework…
Strongly interacting one-dimensional (1D) Bose-Fermi mixtures form a tunable XXZ spin chain. Within the spin-chain model developed here, all properties of these systems can be calculated from states representing the ordering of the bosons…
We investigate the magnetic and conduction properties of Kane-Mele Hubbard model in quasi one-dimensional honeycomb ribbon systems at half-filling by varying the strength of both spin-orbit interaction and on-site Coulomb correlation term.…
Interactions among a collection of particles generate many-body effects in solids resulting in striking modifications of material properties. The heavy carrier mass that yields strong interactions and gate control of carrier density over a…
The damping of built-up structures stems largely from the microscopic dry frictional interactions in the contact interfaces. The accurate prediction of friction damping has been an important scientific aim of the past several decades.…
We review the intriguing many-body physics resulting out of the interplay of a single, local impurity and the two-particle interaction in a one-dimensional Fermi system. Even if the underlying homogeneous correlated system is taken to be…