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Realistic simulation of quantum materials is a central goal of quantum computation. Although quantum processors have advanced rapidly in scale and fidelity, it has remained unclear whether pre-fault-tolerant devices can perform…
We present a method aimed at sampling charge density fluctuations in Coulomb systems. The derivation follows from a functional integral representation of the partition function in terms of charge density fluctuations. Starting from the…
The simulation of strongly correlated fermionic systems remains one of the most significant challenges in computational physics due to the exponential growth of the Hilbert space and the fermionic sign problem. In this work, we present a…
We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged…
In this paper, we implement a quantum algorithm -on IBM quantum devices, IBM QASM simulator and PPRC computer cluster -to find the energy values of the ground state and the first excited state of a particle in a finite square-well…
In this paper, we present a quantum implicit-explicit (IMEX) scheme for multiscale ordinary and partial differential equations whose discretization parameters are independent of the scaling parameter $\varepsilon$. A key ingredient of our…
Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
We present a relativistic quantum simulation framework for modeling hydrogen sulfide (H2S) decomposition relevant to hydrogen energy applications. The approach integrates Dirac-Coulomb relativistic quantum chemistry with the variational…
Quantum information systems are on a path to vastly exceed the complexity of any classical device. The number of entangled qubits in quantum devices is rapidly increasing and the information required to fully describe these systems scales…
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of eigenvalue problems where the solution for a particular…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…
Commercially available Noisy Intermediate-Scale Quantum (NISQ) devices now make small hybrid quantum-classical experiments practical, but many tools hide configuration or demand ad-hoc scripting. We introduce the Quantum Experiment…
It is crucial to reduce the resources required to run quantum algorithms and simulate physical systems on quantum computers due to coherence time limitations. With regards to Hamiltonian simulation, a significant effort has focused on…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Conventional methods of quantum simulation involve trade-offs that limit their applicability to specific contexts where their use is optimal. In particular, the interaction picture simulation has been found to provide substantial asymptotic…