Related papers: Jastrow correlation factor for periodic systems
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
We introduce a rigorous, physically appealing, and practical way to measure distances between exchange-only correlations of interacting many-electron systems, which works regardless of their size and inhomogeneity. We show that this…
Using the specific model of a system of like charged ions confined between two planar like charged surfaces, we compare the predictions for the energy and density profile of four simulation methods available to treat the long range Coulomb…
Binary mixtures of hard-spheres with different diameters and square-well attraction between different particles are studied by theory and Monte Carlo simulations. In our mesoscopic theory, local fluctuations of the volume fraction of the…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
For a system with interacting quantum mechanical particles in a one-dimensional harmonic oscillator, a trial wavefunction with simple structure based on the solution of the corresponding two-particle system is suggested and tested…
We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations in the Jastrow factor, and we have used…
We propose an analog quantum simulator that uses ion traps to realize the many-body electron-electron Coulomb interaction of an electron gas. This proposal maps a system that is difficult to solve and control to an experimentally-feasible…
We present a recently developed projector quantum Monte Carlo method for calculations of electronic structure in systems with spin-orbit interactions. The method solves for many-body eigenstates in the presence of spin-orbit using the…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure is vital, and we propose a workflow wherein we use…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
Direct sampling from a Slater determinant is combined with an autoregressive deep neural network as a Jastrow factor into a fully autoregressive Slater-Jastrow ansatz for variational quantum Monte Carlo, which allows for uncorrelated…
We consider a system of two-dimensional electrons strongly localized by disorder. Interactions create a gap in the average tunneling density of states $\nu(E)$ at energies, E, close to the Fermi level. We derive a system of self-consistent…
The transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of the wave function. This has demonstrated significant advancements in computational electronic…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
In view of recent data from the Thomas Jefferson National Accelerator Facility (JLab) on inclusive electron scattering off nuclei at high momentum transfer (Q^2 > 1 GeV^2) and their current analysis, it is shown that, if the scaling…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel scheme, which utilises general ideas of the…
A Hartree-Fock and Hartree-Fock-Bogoliubov study of a few body system of spatially separated charge carriers was carried out. Using these variational states, we compute an approximation to the correlation energy of a finite system of…