Related papers: Excited states using semistochastic heat-bath conf…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
In this paper we present a computational procedure that utilizes real-space grids to obtain high precision approximations of electrostatically confined few-electron states such as those that arise in gated semiconductor quantum dots. We use…
We propose new quantum algorithms for thermal and ground state preparation based on system-bath interactions. These algorithms require only forward evolution under a system-bath Hamiltonian in which the bath is a single reusable ancilla…
Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic…
Single reference coupled-cluster (CC) methods for electronic excitation are based on a biorthogonal representation (bCC) of the (shifted) Hamiltonian in terms of excited CC states, also referred to as correlated excited (CE) states, and an…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…
The hyperspherical harmonics (HH) provide a complete basis for the expansion of atomic wave functions, but even for two particles the number of harmonics for a given order is not trivial and, as the number of electrons increases, this…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…
A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…
A dilute homogeneous 3D Fermi gas in the ground state is considered for the case of a repulsive pairwise interaction. The low-density (dilution) expansions for the kinetic and interaction energies of the system in question are calculated up…
Linear response time dependent density functional theory (TDDFT), which builds upon configuration interaction singles (CIS) and TD-Hartree-Fock (TDHF), is the most widely used class of excited state quantum chemistry methods and is often…
We provide the analysis of a physically inspired model for a trapped dilute Bose gas with repulsive pairwise atomic interactions at zero temperature. Our goal is to describe aspects of the excited many-body quantum states by accounting for…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
Estimating ground state energies of many-body Hamiltonians is a central task in many areas of quantum physics. In this work, we give quantum algorithms which, given any $k$-body Hamiltonian $H$, compute an estimate for the ground state…
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular…
The computation of interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, use of the standard supermolecular method…
Application of the convergent close-coupling (CCC) method to electron-impact ionization of the ground state of atomic hydrogen is considered at incident energies of 15.6, 17.6, 20, 25, 27.2, 30, 54.4, 150 and 250 eV. Total through to fully…
Full-dimensional reactive potential energy surfaces (PESs) for the OCS$^+$ cation are constructed to describe S$^+$ loss in the electronic ground state and seven low-lying electronically excited states. High-level \textit{ab initio}…