Related papers: State-Specific Coupled-Cluster Methods for Excited…
An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordinate descent full configuration interaction~(CDFCI) to a…
Using the electron-hydrogen scattering Temkin-Poet model we investigate the behavior of the cross sections for excitation of all of the states used in the convergent close-coupling (CCC) formalism. In the triplet channel, it is found that…
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 propose optimal estimators for bispectra from excited states. Two common properties of such bispectra are the enhancement in the collinear limit, and the prediction of oscillating features. We review the physics behind excited states and…
We optically probe the spectrum of ground and excited state transitions of an individual, electrically tunable self-assembled quantum dot molecule. Photocurrent absorption measurements show that the spatially direct neutral exciton…
Studying the excited states of doublets is challenging for their typically multiconfigurational character. We employ light-scanning-tunneling microscopy (light-STM) to investigate photon-induced currents on a single open-shell PTCDA anion…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
Solving excited states is a challenging task for interacting systems. For one-dimensional critical systems, however, excited states can be directly accessed from the eigenvectors of the local effective Hamiltonian that is constructed from…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
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…
Excited-state dynamics simulations are a powerful tool to investigate photo-induced reactions of molecules and materials and provide complementary information to experiments. Since the applicability of these simulation techniques is limited…
We present the theory and implementation of a core-valence separated similarity transformed EOM-CCSD (STEOM-CCSD) method for K-edge core excitation spectra. The method can select an appropriate active space using CIS natural orbitals and…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
By the analytical coupled cluster method (CCM), we study both the ground state and lowest-lying excited-state properties of the alternating bond diamond chain. The numerical exact diagonalization (ED) method is also applied to the chain to…
In a recent paper [JCTC, 2020, 16, 6098], we introduced a new approach for accurately approximating full CI ground states in large electronic active-spaces, called Tensor Product Selected CI (TPSCI). In TPSCI, a large orbital active space…
In this paper we demonstrate the performance of several density-based methods in predicting the inversion of S$_1$ and T$_1$ states of a few N-heterocyclic fused ring molecules (popularly known as INVEST molecules) with an eye to identify a…
We present the application of the recently developed one-body M{\o}ller--Plesset perturbation theory (OBMP2) to the prediction of K-edge excited states. OBMP2 is a self-consistent perturbation theory in which a canonical transformation…
Cluster dynamics and single-particle correlation are simultaneously treated for the description of the ground state of ${}^{12} \mathrm{C} $. The recent development of the antisymmetrized quasi cluster model (AQCM) makes it possible to…
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…