Related papers: Many-Body Expanded Full Configuration Interaction.…
Damping of structures and systems is often dominated by frictional dissipation in connections, the prediction of which remains a longstanding scientific challenge. Previous studies have shown that the actual topography of contact interfaces…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
By developing a quantum virial expansion theory, we quantitatively calculate the dynamic density response function of a trapped strongly interacting Fermi gas at high temperatures near unitarity. A clear transition from atomic to molecular…
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of…
We develop the auxiliary field formalism corresponding to a dilute system of spin-1/2 fermions. This theory represents the Fermi counterpart of the BEC theory developed recently by F. Cooper et al. [Phys. Rev. Lett. 105, 240402 (2010)] to…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
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…
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 show that systematic full configuration-interaction (FCI) calculations enable prediction of the energy spectra and the intrinsic spatial and spin structures of the many-body wave functions as a function of the detuning parameter for the…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
Systems consisting of few interacting fermions are the building blocks of matter with atoms and nuclei being the most prominent examples. We have created an artificial few-body quantum system with complete control over the system's quantum…
Strongly correlated Fermi system plays a fundamental role in very different areas of physics, from neutron stars, quark-gluon plasmas, to high temperature superconductors. Despite the broad applicability, it is notoriously difficult to be…
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 consider a two-component Fermi gas with a contact interaction from the BCS regime to the unitary limit. Starting from the idea that many-body effects should not depend on short-distance or high-momentum physics which is encoded in the…
Interacting electrons in a semiconductor quantum dot at strong magnetic fields exhibit a rich set of states, including correlated quantum fluids and crystallites of various symmetries. We develop in this paper a perturbative scheme based on…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…