Related papers: State-Specific Coupled-Cluster Methods for Excited…
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interactions. Accurate modeling of ESA is indeed often required to…
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)…
We consider a fermionic system for which there exist a single-reference configuration-interaction (CI) expansion of the ground state wave function that converges, albeit not necessarily rapidly, with respect to excitation number. We show…
Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances of several single-reference wave function methods (CC2,…
A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading…
The coupled cluster method (CCM) has previously been applied to study the ground- and excited-state properties of many different types of frustrated and unfrustrated quantum spin systems. A common feature in the application of the CCM is to…
We present a coupled cluster method (CCM) with optimized excitation operators. The efficiency comes from a parameterized form of excitation operators. The parameters are found by variational optimization procedure. The resultant number of…
Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. In this paper we leverage the advantages of quantum computers to develop an…
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by…
The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the perturbative corrections are more…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several…
We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and UV/Vis spectra of strongly correlated molecular systems…
We present an extension of the shadow extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) method to excited state molecular dynamics (ESMD) in the context of \DeltaSCF Kohn-Sham density functional theory, with demonstrations…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
Pulsed electrostatic gating combined with capacitive charge sensing is used to perform excited state spectroscopy of an electrically isolated double-quantum-dot system. The tunneling rate of a single charge moving between the two dots is…
Electronic excited states are central to a vast array of physical and chemical phenomena, yet accurate and efficient methods for preparing them on quantum devices remain challenging and comparatively underexplored. We introduce a general…