Related papers: Ground and excited-state energies with analytic er…
We generalize the known solution of the Schr\"odinger equation, describing a particle confined to a triangular area, for a triangular graphene quantum dot with armchair-type boundaries. The quantization conditions, wave functions, and the…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
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…
We calculate accurate eigenvalues and eigenfunctions of the Schr\"odinger equation for a two-dimensional quantum dipole. This model proved useful for the study of elastic effects of a single edge dislocation. We show that the Rayleigh-Ritz…
Dynamical response functions are fundamental quantities to describe the excited-state properties in quantum many-body systems. Quantum algorithms have been proposed to evaluate these quantities by means of quantum phase estimation (QPE),…
The use of quantum computing to solve a problem in quantum mechanics is illustrated, step by step, by calculating energies and transition amplitudes in a nonrelativistic quark model. The quantum computations feature the use of variational…
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on IBM superconducting quantum computers, focusing on active…
Quantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum (NISQ) computers can be used to calculate…
We have trained a deep (convolutional) neural network to predict the ground-state energy of an electron in four classes of confining two-dimensional electrostatic potentials. On randomly generated potentials, for which there is no analytic…
Within the evolving domain of quantum computational chemistry, the Variational Quantum Eigensolver (VQE) has been developed to explore not only the ground state but also the excited states of molecules. In this study, we compare the…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
The formulation of the eigenvalue problem for the Schr\"odinger equation is studied, for the numerical solution a new approach is applied. With the usual exponentially rising free-state asymptotical behavior, and also with a first order…
The Qprop package is presented. Qprop has been developed to study laser-atom interaction in the nonperturbative regime where nonlinear phenomena such as above-threshold ionization, high order harmonic generation, and dynamic stabilization…
The computational description of correlated electronic structure, and particularly of excited states of many-electron systems, is an anticipated application for quantum devices. An important ramification is to determine the dominant…
We devise a quasilinear quantum algorithm for generating an approximation for the ground state of a quantum field theory (QFT). Our quantum algorithm delivers a super-quadratic speedup over the state-of-the-art quantum algorithm for…
We study the three-body Coulomb problem in two dimensions and show how to calculate very accurately its quantum properties. The use of a convenient set of coordinates makes it possible to write the Schr\"{o}dinger equation only using…
One of the main applications of future quantum computers will be the simulation of quantum models. While the evolution of a quantum state under a Hamiltonian is straightforward (if sometimes expensive), using quantum computers to determine…
A particle confined to an impassable box is a paradigmatic and exactly solvable one-dimensional quantum system modeled by an infinite square well potential. Here we explore some of its infinitely many generalizations to two dimensions,…
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…
We present a quantum-classical hybrid random power method that approximates a ground state of a Hamiltonian. The quantum part of our method computes a fixed number of elements of a Hamiltonian-matrix polynomial via quantum polynomial…