Related papers: Computational error estimates for Born-Oppenheimer…
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics involves an electronic Schr\"odinger equation where the nuclear…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
Measuring expectation values of observables is an essential ingredient in variational quantum algorithms. A practical obstacle is the necessity of a large number of measurements for statistical convergence to meet requirements of precision,…
A general approach to evaluation of two-centre two-electron exponential integrals with arbitrary parameters is presented. The results for the Born-Oppenheimer potential for various excited states of molecular hydrogen with Ko{\l}…
We investigate collision dynamics involving two electrons and a quantum dot embedded in a quantum wire. One electron is initially at rest in the ground state of the dot, whereas the other electron is incident on the dot with a rather well…
Despite significant advances in electronic structure methods for the treatment of excited states, attaining an accurate description of the photoinduced processes in photoactive biomolecules is proving very difficult. For the prototypical…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
Obtaining accurate ground and low-lying excited states of electronic systems is crucial in a multitude of important applications. One ab initio method for solving the Schr\"odinger equation that scales favorably for large systems is…
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…
Estimating observable expectation values in eigenstates of quantum systems has a broad range of applications and is an area where early fault-tolerant quantum computers may provide practical quantum advantage. We develop a hybrid…
Scattering phenomena between charged particles and highly excited Rydberg atoms are of critical importance in many processes in plasma physics and astrophysics. While a Maxwell-Boltzmann (MB) energy distribution for the charged particles is…
We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. The method has no free parameters and requires no explicit…
The excited state dynamics of chromophores in complex environments determine a range of vital biological and energy capture processes. Time-resolved, multidimensional optical spectroscopies provide a key tool to investigate these processes.…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like…
In this work, we present analytical solution of Schr\"odinger equation of confined pseudoharmonic potential in presence of a moving boundary condition, for an arbitrary angular momentum state. It turns out that an important quantity to…
Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally-excited…
In a single-particle detection experiment, a wavefront impinges on a detector but observers only see a point response. The extent of the wavefront becomes evident only in statistical accumulation of many independent detections, with…
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…
Fundamental differences in the prediction of reaction rates with intermediate and heavy target nuclei compared to the ones with light nuclei are discussed, with special emphasis on stellar modifications of the rates. Ground and excited…