Related papers: Energy density matrix formalism for interacting qu…
The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N -body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures.…
We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, defined in terms of Hamiltonian components and density operators, returns the correct…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
We study a model of interacting fermions in one dimension subject to random, uncorrelated onsite disorder. The model realizes an interaction-driven quantum phase transition between an ergodic and a many-body localized phase (MBL). We…
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
Many electronic structure methods rely on the minimization of the energy of the system with respect to the one-body reduced density matrix (1-RDM). To formulate a minimization algorithm, the 1-RDM is often expressed in terms of its…
The reduced density matrix (RDM) plays a key role in quantum entanglement and measurement, as it allows the extraction of almost all physical quantities related to the reduced degrees of freedom. However, restricted by the degrees of…
The emergent integrability of the many-body localized phase is naturally understood in terms of localized quasiparticles. As a result, the occupations of the one-particle density matrix in eigenstates show a Fermi-liquid-like discontinuity.…
We present a quantum Monte Carlo method capable of sampling the full density matrix of a many-particle system at finite temperature. This allows arbitrary reduced density matrix elements and expectation values of complicated non-local…
Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron…
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)).…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
We provide a description of interacting quantum fields in terms of density matrices for any occupation numbers in Fock space in a momentum basis. As a simple example, we focus on a real scalar field interacting with another real scalar…
Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT…
We present a formalism of the transition matrix Monte Carlo method. A stochastic matrix in the space of energy can be estimated from Monte Carlo simulation. This matrix is used to compute the density of states, as well as to construct…
According to Landau's Fermi liquid theory, the main properties of the quasiparticle excitations of an electron gas are embodied in the effective mass $m^*$, which determines the energy of a single quasiparticle, and the Landau interaction…
Motivated by recent quantum gas microscope experiments for fermions in optical lattices, we present proof of principle calculations showing that it is possible to obtain the complete information about the quantum state on a small subsystem…