Related papers: Quantification of electron correlation for approxi…
We discuss the potential advantages of calculating the effective mass of quasiparticles in the interacting electron liquid from the low-temperature free energy vis-a-vis the conventional approach, in which the effective mass is obtained…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
This paper explores the fundamental relationship between the geometry of entanglement and von Neumann entropy, shedding light on the intricate nature of quantum correlations. We provide a comprehensive overview of entanglement, highlighting…
One-body reduced density matrix functional theory (RDMFT) provides an alternative to Density Functional Theory (DFT), able to treat static correlation while keeping a relatively low computation scaling. Its disadvantageous cost comes mainly…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
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.…
The effects of short-range correlations derived from a realistic meson-exchange potential on the single-particle density matrix in finite nuclei are investigated by analyzing the one-body density in terms of the natural orbits. Basic…
Reliable theoretical predictions of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, belong to longstanding challenges of contemporary quantum chemistry. In this respect, the…
Theoretical descriptions of non equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on truncation of the expansion of the many-body wave function, (ii) compressed representations of…
The entanglement entropy of a subsystem of a quantum system is expressed, in the replica approach, through analytic continuation with respect to n of the trace of the n-th power of the reduced density matrix. This trace can be thought of as…
The standard approach for path integral Monte Carlo simulations of open quantum systems is extended as an efficient tool to monitor the time evolution of coherences (off-diagonal elements of the reduced density matrix) also for strong…
Research on strongly correlated electron systems faces a fundamental challenge due to the complex nature of intrinsic many-body correlations. A key strategy to address this challenge lies in advancing experimental methods that can directly…
We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…
Quantum entanglement is key to understanding correlations and emergent phenomena in quantum many-body systems. For $N$ qubits (distinguishable spin-$1/2$ particles) in a pure quantum state, many-body entanglement can be characterized by the…
Many equations have been introduced and derived by the author indicated in the title in relation to multi-electron densities between the Hohenberg-Kohn theorems and variational principle, conversion of the non-relativistic electronic…
The dissociation energies of four transition metal dimers are determined using diffusion Monte Carlo. The Jastrow, CI, and molecular orbital parameters of the wave function are both partially and fully optimized with respect to the…
The divergence in the interaction term of the Calogero model can be prevented introducing a cutoff length parameter, this modification leads to a quasi-exactly solvable model whose eigenfunctions can be written in terms of Heun's…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
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…
We present a variational MonteCarlo (VMC) and lattice regularized diffusion MonteCarlo (LRDMC) study of the binding energy and dispersion curve of the water dimer. As a variation ansatz we use the JAGP wave function, an implementation of…