Related papers: Energy density matrix formalism for interacting qu…
The leading terms in the large-$R$ asymptotics of the functional of the one-electron reduced density matrix for the ground-state energy of the H$_2$ molecule with the internuclear separation $R$ is derived thanks to the solution of the…
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
We establish one-body reduced density-matrix functional theory for the canonical ensemble in a finite basis set at an elevated temperature. Including temperature guarantees differentiability of the universal functional by occupying all…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
Hubertus J. J. van Dam [Phys. Rev. A 93, 052512, 2016] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wavefunction of fictitious non-interacting…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
We have used the diffusion quantum Monte Carlo method to calculate the energy band of the two-dimensional homogeneous electron gas (HEG), and hence we have obtained the quasiparticle effective mass and the occupied bandwidth. We find that…
We benchmark the ground state energies and the density profiles of atomic repulsive Fermi gases in optical lattices computed via Density Functional Theory (DFT) against the results of diffusion Monte Carlo (DMC) simulations. The main focus…
We construct a quantum Monte Carlo algorithm for interacting fermions using the two-body density as the fundamental quantity. The central idea is mapping the interacting fermionic system onto an auxiliary system of interacting bosons. The…
We study the system of trapped two-component Fermi gases with zero-range interaction in two dimensions (2D) or one dimension (1D). We calculate the one-particle density matrices of these systems at small displacements, from which we show…
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent…
Random matrix theory yields valuable insights into the universal features of quantum many-body chaotic systems. Although all-to-all interactions are traditionally studied, many interesting dynamical questions, such as transport of a…
Embedded random matrix ensembles are generic models for describing statistical properties of finite isolated interacting quantum many-particle systems. For the simplest spinless systems, with say $m$ particles in $N$ single particle states…
A system of electrons in a local or nonlocal external potential can be studied with 1-matrix functional theory (1MFT), which is similar to density functional theory (DFT) but takes the one-particle reduced density matrix (1-matrix) instead…
The relationship between the exact kinetic energy density in a quantum system in the frame of Density Functional Theory and the semiclassical functional expression for the same quantity is investigated. The analysis is performed with Monte…
We report variational and diffusion Quantum Monte Carlo ground-state energies of the three-dimensional electron gas using a model periodic Coulomb interaction and backflow corrections for N=54, 102, 178, and 226 electrons. We remove…