相关论文: Diabatic States,Couplings and Potential Energy Sur…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
We introduce a practical calculation scheme for the description of excited electron dynamics in molecular aggregated systems within a locally group diabatic Fock representation. This scheme makes it easy to analyze the interacting…
Tunneling ionization followed by strong-field excitation leads to important ultrafast phenomena such as charge migration and lasing. Recent theoretical developments suggest that the population of the ionic excited state can be greatly…
We study the properties of excited states in one-dimensional many-body localized (MBL) systems using a matrix product state algorithm. First, the method is tested for a large disordered non-interacting system, where for comparison we…
The chirped-pulse interaction in the adiabatic coupling regime induces cyclic permutations of the energy states of a three-level system in the $V$-type configuration, which process is known as the three-level chirped rapid adiabatic…
An elementary excitation in an aggregate of coupled particles generates a collective excited state. We show that the dynamics of these excitations can be controlled by applying a transient external potential which modifies the phase of the…
We propose a new stochastic method to describe low-lying excited states of finite nuclei superposing multiple Slater determinants without assuming generator coordinates a priori. We examine accuracy of our method by using simple BKN…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
We study a novel regime of the Rydberg excitation blockade using highly Stark-shifted, yet long-living, states of Rb atoms subject to electric fields above the classical ionization limit. Such states allow tuning the dipole-dipole…
Excited-state nonadiabatic simulations with quantum mechanics/molecular mechanics (QM/MM) are essential to understand photoinduced processes in explicit environments. However, the high computational cost of the underlying quantum chemical…
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…
Interpolating the exchange-correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased towards the weakly correlated regime. These…
Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods. Indeed, due to its high spatial symmetry, especially at the $D_{4h}$ square geometry but also in the…
We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimization methods and highly effective at overcoming difficulties…
Accurate prediction of adiabatic $0$-$0$ excited-state energies is crucial for modeling molecular photophysical processes. Here, we benchmark computational strategies for evaluating excited-state energies and singlet-triplet gaps obtained…
Adiabatic protocols are employed across a variety of quantum technologies, from implementing state preparation and individual operations that are building blocks of larger devices, to higher-level protocols in quantum annealing and…
Quantum annealing (QA) is one of the ways to search the ground state of the problem Hamiltonian. Here, we propose the QA scheme to search arbitrary excited states of the problem Hamiltonian. In our scheme, an $n$-th excited state of the…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…