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Variational quantum eigensolver (VQE) is a hybrid quantum-classical technique that leverages noisy intermediate scale quantum (NISQ) hardware to obtain the minimum eigenvalue of a model Hamiltonian. VQE has so far been used to simulate…
Quantum systems have historically been formidable to simulate using classical computational methods, particularly as the system size grows. In recent years, advancements in quantum computing technology have offered new opportunities for…
An efficient numerical algorithm for the laser driven multi-level ionization of high-atomic-number gases is proposed and implemented in an electromagnetic particle-in-cell code SPACE. The algorithm is based on analytical solutions to the…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
Herein, we present analytical solutions for the electronic energy eigenvalues of the hydrogen molecular ion H2+, namely the one-electron two-fixed-center problem. These are given for the homonuclear case for the countable infinity of…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
Without a formal derivation, we propose a formula for the total and single-differential cross in the problem of one-photon double ionization of an atom. The formula is benchmarked against accurate experimental data for the total cross…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be…
In this work, the hydrogen's ionization energy was used to constrain the free parameter $b$ of three Born-Infeld-like electrodynamics namely Born-Infeld itself, Logarithmic electrodynamics and Exponential electrodynamics. An analytical…
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction…
We discuss a method of solving the time dependent Schrodinger equation for atoms with two active electrons in a strong laser field, which we used in a previous paper [A. Scrinzi and B. Piraux, Phys. Rev. A 56, R13 (1997)] to calculate…
As a hybrid quantum-classical algorithm, the variational quantum eigensolver is widely applied in quantum chemistry simulations, especially in computing the electronic structure of complex molecular systems. However, on existing noisy…
We develop and analyze a fault-tolerant quantum algorithm for computing $n$-th order response properties necessary for analysis of non-linear spectroscopies of molecular and condensed phase systems. We use a semi-classical description in…
We develop an approximate model for the process of direct (nonsequential) two-photon double ionization of atoms. Employing the model, we calculate (generalized) total cross sections as well as energy-resolved differential cross sections of…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
The power method (or iteration) is a well-known classical technique that can be used to find the dominant eigenpair of a matrix. Here, we present a variational quantum circuit method for the power iteration, which can be used to find the…
Approximating ground and a fixed number of excited state energies, or equivalently low order Hamiltonian eigenvalues, is an important but computationally hard problem. Typically, the cost of classical deterministic algorithms grows…
The variational quantum eigensolver (VQE) and its variants, which is a method for finding eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near-term quantum computers. Although the eigenenergies are…