相关论文: Optimizing Jastrow factors for the transcorrelated…

An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is presented and tested against results in the "HEAT" benchmark set…

We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides compact TC wave functions in affordable…

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…

We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…

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 exact and phaseless variants of Auxiliary-Field Quantum Monte Carlo (AFQMC) have been shown to be capable of producing accurate ground-state energies for a wide variety of systems including those which exhibit substantial electron…

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…

Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantisation, which results in up to three-body integrals. The coupled cluster…

The unitary cluster Jastrow (UCJ) ansatz and its variant known as local UCJ (LUCJ) are promising choices for variational quantum algorithms for chemistry due to their combination of physical motivation and hardware efficiency. The…

A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction…

We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…

Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…

An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…

Transcorrelation (TC) techniques effectively enhance convergence rates in strongly correlated fermionic systems by embedding electron-electron cusp into the Jastrow factor of similarity transformations, yielding a non-Hermitian, yet…

We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…

We propose a modification of the Variational Quantum Eigensolver algorithm for electronic structure optimization using quantum computers, named non-unitary Variational Quantum Eigensolver (nu-VQE), in which a non-unitary operator is…

Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…

Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastrow-Slater determinant ansatz with a more flexible JsAGPs…

A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…

We study three wave function optimization methods based on energy minimization in a variational Monte Carlo framework: the Newton, linear and perturbative methods. In the Newton method, the parameter variations are calculated from the…