Related papers: Ab Initio Molecular Dynamics on Quantum Computers
We present the first installment of the quantum computing (QC) formulation of the electron nuclear dynamics (END) method within the variational quantum simulator (VQS) scheme: END/QC/VQS. END is a time-dependent, variational, on-the-flight,…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
This paper explores the potential contribution of quantum computing, specifically the Variational Quantum Eigensolver (VQE), into atmospheric physics research and application problems using as an example the Lorenz system, a paradigm of…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Modern analog computers are ideally suited to solving large systems of ordinary differential equations at high speed with low energy consumtion and limited accuracy. In this article, we survey N-body physics, applied to a simple water model…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Variational Monte Carlo (VMC) methods are used to sample classically from distributions corresponding to quantum states which have an efficient classical description. VMC methods are based on performing a number of steps of a Markov chain…
Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has…
Equilibrium structures determine material properties and biochemical functions. We propose to machine learn phase-space averages, conventionally obtained by {\em ab initio} or force-field based molecular dynamics (MD) or Monte Carlo…
We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated wave-function methods. We demonstrate the power of the method…
Current quantum computers are limited in the number of qubits and coherence time, constraining the algorithms executable with sufficient fidelity. The variational quantum eigensolver (VQE) is an algorithm to find an approximate ground state…
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that…
In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…
The variational approach is a cornerstone of computational physics, considering both conventional and quantum computing computational platforms. The variational quantum eigensolver (VQE) algorithm aims to prepare the ground state of a…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
We develop analytical gradients of ground- and excited-state energies with respect to system parameters including the nuclear coordinates for the hybrid quantum/classical multistate contracted variational quantum eigensolver (MC-VQE)…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…