Related papers: Quantification of electron correlation for approxi…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…
A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a superior validation…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…
We introduce a new paradigm for finite and infinite strict-one-dimensional uniform electron gases. In this model, $n$ electrons are confined to a ring and interact via a bare Coulomb operator. In the high-density limit (small-$r_s$, where…
A quantum model can be mapped to a classical model in one higher dimension. Here we introduce a finite-temperature correlation measure based on a reduced density matrix rho_A obtained by cutting the classical system along the imaginary time…
The Short-Time approximation is a method introduced to evaluate electroweak nuclear response for systems with $A\geq12$, extending the reach of first-principle many-body Quantum Monte Carlo calculations. Using realistic two- and three-body…
We present ground and excited state energies obtained from Diffusion Monte Carlo (DMC) calculations, using accurate multiconfiguration wave functions, for $N$ electrons ($N\le13$) confined to a circular quantum dot. We analyze the…
An appropriate iterative scheme for the minimization of the energy, based on the variational Monte Carlo (VMC) technique, is introduced and compared with existing stochastic schemes. We test the various methods for the 1D Heisenberg ring…
The von Neumann entropy of a $k$-body reduced density matrix $\gamma_k$ quantifies the entanglement between $k$ quantum particles and the remaining ones. In this short paper, we rigorously prove general properties of this entanglement…
Quantum Monte Carlo simulations of interacting electrons in solids often use Slater-Jastrow trial wave functions with Jastrow factors containing one- and two-body terms. In uniform systems the long-range behavior of the two-body term may be…
The entanglement entropy of a pure quantum state of a bipartite system $A \cup B$ is defined as the von Neumann entropy of the reduced density matrix obtained by tracing over one of the two parts. Critical ground states of local…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
Describing the Coulomb interactions between electrons in atomic or molecular systems is an important step to help us obtain accurate results for the different observables in the system. One convenient approach is to separate the dynamic…
The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial functions that include backflow and three-body correlations.…
We develop a quantum relative entropy method for the mean-field limit of quantum many-body systems. For closed systems governed by the von Neumann equation, we prove a quantitative stability estimate between the $N$-body density matrix and…
We perform the quantitative evaluation of the entanglement dynamics in scattering events between two insistinguishable electrons interacting via Coulomb potential in 1D and 2D semiconductor nanostructures. We apply a criterion based on the…
We present a new algorithm for calculating the Renyi entanglement entropy of interacting fermions using the continuous-time quantum Monte Carlo method. The algorithm only samples interaction correction of the entanglement entropy, which by…
Area laws describe how entanglement entropy scales and thus provide important necessary conditions for efficient quantum many-body simulation, but they do not, by themselves, yield a direct measure of computational complexity. Here we…
The computation of strongly correlated quantum systems is challenging because of its potentially exponential scaling in the number of electron configurations. Variational calculation of the two-electron reduced density matrix (2-RDM)…