相关论文: Improving excited state potential energy surfaces …

By employing single charge injections with an atomic force microscope, we investigated redox reactions of a molecule on a multilayer insulating film. First, we charged the molecule positively by attaching a single hole. Then we neutralized…

The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…

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…

We introduce a geometric framework for efficient few-parameter pulse optimization in multi-level quantum systems, enabling high-fidelity state transfer beyond the adiabatic limit. Our method interpolates smoothly between adiabatic and…

Inter-orbital coupling refers to the possibility of exciting orbital states by otherwise orthogonal non-interacting modes, a forbidden process in photonic lattices due to an intrinsic propagation constant detuning. In this work, using a…

The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative…

The definition of metastable states is an ubiquitous task in the design and analysis of molecular simulations, and is a crucial input in a variety of acceleration methods for the sampling of long configurational trajectories. Although…

In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices. In spite of the success of variational hybrid…

Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…

Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…

The self-energy corrections to the hyperfine splitting is evaluated for higher excited states in hydrogenlike ions, using an expansion in the binding parameter Zalpha, where Z is the nuclear charge number, and alpha is the fine-structure…

The variational quantum eigensolver (VQE) remains one of the most popular near-term quantum algorithms for solving the electronic structure problem. Yet, for its practicality, the main challenge to overcome is improving the quantum…

We propose protocols to prepare highly excited energy eigenstates of a trapped ion in a harmonic trap which do not require laser pulses to induce transitions among internal levels. Instead the protocols rely on smoothly deforming the…

The state of a quantum system may be steered towards a predesignated target state, employing a sequence of weak $\textit{blind}$ measurements (where the detector's readouts are traced out). Here we analyze the steering of a two-level system…

We introduce state-averaging into the method of Monte Carlo configuration interaction (SA-MCCI) to allow the stable and efficient calculation of excited states. We show that excited potential curves for H$_{3}$, including a crossing with…

We propose a methodology to construct excited states with a fixed angular momentum, namely, "yrast excited states" of finite-size one-dimensional bosonic systems with periodic boundary conditions. The excitation energies such as the first…

We extend our hybrid linear-method/accelerated-descent variational Monte Carlo optimization approach to excited states and investigate its efficacy in double excitations. In addition to showing a superior statistical efficiency when…

Many-body techniques based on the double unitary coupled cluster ansatz (DUCC) can be used to downfold electronic Hamiltonians into low-dimensional active spaces. It can be shown that the resulting dimensionality reduced Hamiltonians are…

A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…

We study laser-driven isomerization reactions through an excited electronic state using the recently developed Geometrical Optimization procedure [J. Phys. Chem. Lett. 6, 1724 (2015)]. The goal is to analyze whether an initial wave packet…