Related papers: Excited-State Downfolding Using Ground-State Forma…
Excited state properties play a pivotal role in various chemical and physical phenomena, such as charge separation and light emission. However, the primary focus of most existing quantum algorithms has been the ground state, as seen in…
Quantum Monte Carlo methods are first-principle approaches that approximately solve the Schr\"odinger equation stochastically. As compared to traditional quantum chemistry methods, they offer important advantages such as the ability to…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
We show that the recently developed phaseless auxiliary-field quantum Monte Carlo (AFQMC) method can be used to study excited states, providing an alternative to standard quantum chemistry methods. The phaseless AFQMC approach, whose…
This paper presents a nonperturbative treatment of strong-coupling induced effects in atom-field systems which cannot be seen in traditional perturbative treatments invoking compromising assumptions such as the Born-Markov, rotating wave or…
Eigenvector continuation (EC) has recently attracted a lot attention in nuclear structure and reactions as a variational resummation tool for many-body expansions. While previous applications focused on ground-state energies, excited states…
We report the first study using active-orbital-based and adaptive CC($P$;$Q$) approaches to describe excited electronic states. These CC($P$;$Q$) methodologies are applied, alongside their completely renormalized (CR) coupled-cluster (CC)…
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…
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…
We report converged results for the ground and excited states and matter density of 16-O using realistic two-body nucleon-nucleon interactions and coupled-cluster methods and formalism developed in quantum chemistry. Most of the binding is…
A quantum computing algorithm is proposed to obtain low-lying excited states in many-body interacting systems. The approximate eigenstates are obtained by using a quantum space diagonalization method in a subspace of states selected from…
We study the excitation spectroscopy of few-electron, parallel coupled double quantum dots (QDs). By applying a finite source drain voltage to a double QD (DQD), the first excited states observed in nonequilibrium charging diagrams can be…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
The convergent iterative procedure for solving the groundstate Schroedinger equation is extended to derive the excitation energy and the wave function of the low-lying excited states. The method is applied to the one-dimensional quartic…
Many-body entangled quantum states studied in condensed matter physics can be primary resources for quantum information, allowing any quantum computation to be realized using measurements alone, on the state. Such a universal state would be…
The control and manipulation of quantum-entangled non-local states is a crucial step for the development of quantum information processing. A promising route to achieve such states on a wide scale is to couple solid-state quantum emitters…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
The preparation of quantum states using short quantum circuits is one of the most promising near-term applications of small quantum computers, especially if the circuit is short enough and the fidelity of gates high enough that it can be…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
The structures of the ground and excited states of Be-11 were studied with a microscopic method of antisymmetrized molecular dynamics. The theoretical results reproduce the abnormal parity of the ground state and predict various kinds of…