Related papers: Implicit solvent sample-based quantum diagonalizat…
Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…
Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model…
We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
An accurate and efficient numerical electromagnetic model for superconducting qubits is essential for characterizing and minimizing design-dependent dielectric losses. The energy participation ratio (EPR) is the commonly adopted metric used…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
Analog quantum simulators can be used to study quantum correlation in novel many-body systems by emulating the Hamiltonian of these systems. One essential question in quantum simulation is to probe the properties of an emulated many-body…
Polaritonic chemistry relies on the strong light-matter interaction phenomena for altering the chemical reaction rates inside optical cavities. To explain and to understand these processes, the development of reliable theoretical models is…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We report a first demonstration for the application of quantum computing to heavy quarkonium spectroscopy study. Based on a Cornell-potential model for the heavy quark and antiquark system, we show how this Hamiltonian problem can be…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
Systematic description of a spin one-half system endowed with magnetic moment or any other two-level system (qubit) interacting with the quantized electromagnetic field is developed. This description exploits a close analogy between a…
We explore the potential for hybrid development of quantum hardware where currently available quantum computers simulate open Cavity Quantum Electrodynamical (CQED) systems for applications in optical quantum communication, simulation and…
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…
The rapid progress of noisy intermediate-scale quantum (NISQ) computing underscores the need to test and evaluate new devices and applications. Quantum chemistry is a key application area for these devices, and therefore serves as an…
Localized representation of the Kohn-Sham subspace plays an important role in quantum chemistry and materials science. The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
We apply the recently proposed Sample-based Krylov Quantum Diagonalization (SKQD) method to lattice gauge theories, using the Schwinger model with a $\theta$-term as a benchmark. SKQD approximates the ground state of a Hamiltonian,…
Quantum computing has demonstrated potential for solving complex optimization problems; however, its application to spatial regionalization remains underexplored. Spatial contiguity, a fundamental constraint requiring spatial entities to…