Related papers: Multi-component symmetry-projected approach for mo…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlation but does not properly describe weakly correlated systems. Coupled cluster theory, in contrast, does the opposite. It therefore seems natural…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
In this article, we consider quantum crystals with defects in the reduced Hartree-Fock framework. The nuclei are supposed to be classical particles arranged around a reference periodic configuration. The perturbation is assumed to be small…
We introduce a new framework for the low-energy nuclear structure calculations, which describes the single-particle wave function as a superposition of localized Gaussians. It is a hybrid of the Hartree-Fock and antisymmetrized molecular…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
Atomic properties such as field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Land\'e $g_J$ factors, and electric quadrupole moments that are described by electronic operators with different ranks…
Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been largely neglected. In this work we investigate this issue…
The Hartree-Fock (HF) wave function, commonly used for approximating molecular ground states, becomes nonideal in open shell systems due to the inherent multi-configurational nature of the wave function, limiting accuracy in Quantum…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
We benchmark angular-momentum projected{-after-variation} Hartree-Fock calculations as an approximation to full configuration-interaction results in a shell model basis. For such a simple approximation we find reasonably good agreement…
With this contribution, we give a complete and comprehensive framework for modeling the dynamics of complex mechanical structures as port-Hamiltonian systems. This is motivated by research on the potential of lightweight construction using…
We present a novel method that appropriately handles both dynamical and static electron correlation in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable…
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic…
A new method is presented to reconstruct the potential of a quantum mechanical many-body system from observational data, combining a nonparametric Bayesian approach with a Hartree-Fock approximation. A priori information is implemented as a…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, Holomorphic Hartree-Fock theory, where we modify the SCF equations…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…