Related papers: Determining Molecular Ground State with Quantum Im…
An analytical representation for the potential energy curve for the ground state $X^1\Sigma^+$ of the hydrogen fluoride molecule (HF) is presented in the frame of the Born-Oppenheimer approximation. The analytical expression for the…
We study the effect of electron-electron interaction on the charge and spin structures at the edge of integer quantum Hall liquids, under three different kinds of confining potentials. Our exact diagonalization calculation for small systems…
Quantum-mechanical (QM) simulations, thanks to their predictive power, can provide significant insights into the nature and dynamics of defects such as vacancies, dislocations and grain boundaries. These considerations are essential in the…
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computation of momentum-space properties is addressed in relation to systems for which (near) exact Kohn-Sham (KS) and HF one-electron matrices are…
We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
Imaginary time evolution is a powerful technique for computing the ground state of quantum Hamiltonians, where the convergence to ground state in asymptotic imaginary time is guaranteed. However, implementing this method on quantum…
We propose a new method to solve the Hartree-Fock-Bogoliubov equations for weakly bound nuclei, which works for both spherical and axially deformed cases. In this approach, the quasiparticle wave functions are expanded in a complete set of…
We study the correlation energy, the effective anisotropy parameter, and quantum fluctuations of the pseudospin magnetization in bilayer quantum Hall systems at total filling factor nu=1 by means of exact diagonalizations of the Hamiltonian…
An adaptive variational quantum imaginary time evolution (AVQITE) approach is introduced that yields efficient representations of ground states for interacting Hamiltonians on near-term quantum computers. It is based on McLachlan's…
A generalized Bose-Hubbard model in a two-mode approximation is applied to study the rotational dynamics of a direct-current atomtronic quantum interference device. Modified values of on-site interaction and pair-tunneling parameters of the…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…
Background: Heavy atomic nuclei are often described using the Hartree-Fock-Bogoliubov (HFB) method. In principle, this approach takes into account Pauli effects and pairing correlations while other correlation effects are mimicked through…
Recent work on approximating ground states of Heisenberg spin clusters by projected Hartree-Fock theory (PHF) is extended to a cluster-based ansatz (cPHF). Whereas PHF variationally optimizes a site-spin product state for the restoration of…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
We present and compare several many-body methods as applied to two-dimensional quantum dots with circular symmetry. We calculate the approximate ground state energy using a harmonic oscillator basis optimized by Hartree-Fock (HF) theory and…
A translationally invariant formulation of the Hartree-Fock (HF) $\Gamma$-point approximation is presented. This formulation is achieved through introduction of the Minimum Image Convention (MIC) at the level of primitive two-electron…
In this work, we study the extended Falicov-Kimball model at half-filling within the Hartree-Fock approach (HFA) (for various crystal lattices) and compare the results obtained with the rigorous ones derived within the dynamical mean field…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground and excited state estimation on near-term hardware. We derive the theoretical ground on which the…