Related papers: Quantification of electron correlation for approxi…
Entanglement entropy is an essential metric for characterizing quantum many-body systems, but its numerical evaluation for neural network representations of quantum states has so far been inefficient and demonstrated only for the restricted…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Entanglement is the fundamental difference between classical and quantum systems and has become one of the guiding principles in the exploration of high- and low-energy physics. The calculation of entanglement entropies in interacting…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy.…
We present a new approach based on real time domain Feynman path integrals (RTPI) for electronic structure calculations and quantum dynamics, which includes correlations between particles exactly but within the numerical accuracy. We…
We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…
Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to…
In order to quantify entanglement between two parts of a quantum system, one of the most used estimator is the Von Neumann entropy. Unfortunately, computing this quantity for large interacting quantum spin systems remains an open issue.…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
We put forward a simpler and improved variation of a recently proposed method to overcome the signal-to-noise problem found in Monte Carlo calculations of the entanglement entropy of interacting fermions. The present method takes advantage…
The linear entropy, the von Neumann entropy and the atomic Wehrl entropy are frequently used to quantify entanglement in the quantum systems. These relations provide typical information on the entanglement in the Jaynes-Cummings model…
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,…
Similarly to the system Hamiltonian, a subsystem's reduced density matrix is composed of blocks characterized by symmetry quantum numbers (charge sectors). We present a geometric approach for extracting the contribution of individual charge…
A large class of strongly correlated quantum systems can be described in certain large-N limits by quadratic in field actions along with self-consistency equations that determine the two-point functions. We use the replica approach and the…
We study one-dimensional systems of $N$ particles in a one-dimensional harmonic trap with an inverse power law interaction $\sim|x|^{-d}$. Within the framework of the harmonic approximation we derive, in the strong interaction limit, the…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
An alternative Monte Carlo estimator for the one-body density rho(r) is presented. This estimator has a simple form and can be readily used in any type of Monte Carlo simulation. Comparisons with the usual regularization of the…
We describe an efficient theoretical criterion, suitable for indistinguishable particles to quantify the quantum correlations of any pure two-fermion state, based on the Slater rank concept. It represents the natural generalization of the…