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Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…
Engineering molecular systems that exhibit complex behavior requires the design of kinetic barriers. For example, an effective catalytic pathway must have a large barrier when the catalyst is absent. While programming such energy barriers…
Simulations of decaying magnetohydrodynamic (MHD) turbulence are performed with a fluid and a kinetic code. The initial condition is an ensemble of long-wavelength, counter-propagating, shear-Alfv\'{e}n waves, which interact and rapidly…
We propose a hybrid quantum-classical framework to solve the elastic scattering phase shift of two well-bound nuclei in an uncoupled channel. Within this framework, we develop a many-body formalism in which the continuum scattering states…
This paper surveys the primary computational hurdles of Energy Systems optimization coming from different sources: model-induced complexity, optimization algorithm requirements, and uncertainties handling (both aleatoric and epistemic).…
Imaginary time evolution is a powerful tool for studying quantum systems. While it is possible to simulate with a classical computer, the time and memory requirements generally scale exponentially with the system size. Conversely, quantum…
Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we…
Simulation of realistic classical mechanical systems is of great importance to many areas of engineering such as robotics, dynamics of rotating machinery and control theory. In this work, we develop quantum algorithms to estimate quantities…
We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is…
Using dimensionally reduced models for the numerical simulation of thin objects is highly attractive as this reduces the computational work substantially. The case of narrow thin elastic bands is considered and a convergent finite element…
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing methods. Many important structures are thus missing in the…
The study of spontaneous supersymmetry breaking (SSB) on the lattice is obstructed by a severe sign problem. Quantum computing provides a promising alternative approach. In particular, properties of supersymmetry relate SSB to the…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learning techniques to computational materials data. Here, we…
Quantum machine learning algorithms, the extensions of machine learning to quantum regimes, are believed to be more powerful as they leverage the power of quantum properties. Quantum machine learning methods have been employed to solve…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Finding the global minimum in a rugged potential landscape is a computationally hard task, often equivalent to relevant optimization problems. Simulated annealing is a computational technique which explores the configuration space by…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…