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Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
In scientific computing, the formulation of numerical discretisations of partial differential equations (PDEs) as untrained convolutional layers within Convolutional Neural Networks (CNNs), referred to by some as Neural Physics, has…
Recent advances in machine learning force fields (MLFFs) are revolutionizing molecular simulations by bridging the gap between quantum-mechanical (QM) accuracy and the computational efficiency of mechanistic potentials. However, the…
We introduce a quantum dot orbital tight-binding non-equilibrium Green's function approach for the simulation of novel solar cell devices where both absorption and conduction are mediated by quantum dot states. By the use of basis states…
Quantum dynamics compilation is an important task for improving quantum simulation efficiency: It aims to synthesize multi-qubit target dynamics into a circuit consisting of as few elementary gates as possible. Compared to deterministic…
Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…
We present a new open-source program, DCore, that implements dynamical mean-field theory (DMFT). DCore features a user-friendly interface based on text and HDF5 files. It allows DMFT calculations of tight-binding models to be performed on…
Quantum algorithms for simulating electronic ground states are slower than popular classical mean-field algorithms such as Hartree-Fock and density functional theory, but offer higher accuracy. Accordingly, quantum computers have been…
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is…
The Schr\"odinger equation defines the dynamics of quantum particles which has been an area of unabated interest in physics. We demonstrate how simple transformations of the Schr\"odinger equation leads to a coupled linear system, whereby…
Simulating the real-time dynamics of lattice gauge theories, underlying the Standard Model of particle physics, is a notoriously difficult problem where quantum simulators can provide a practical advantage over classical approaches. In this…
Simulation of non-adiabatic dynamics of a quantum system coupled to dissipative environments poses significant challenges. New sophisticated methods are regularly being developed with an eye towards moving to larger systems and more…
We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…
We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
Computational Fluid Dynamics simulations are crucial in industrial applications but require extensive computational resources, particularly for extreme turbulent regimes. While classical digital approaches remain the standard, quantum…
Algorithms are described for efficiently simulating quantum mechanical systems on quantum computers. A class of algorithms for simulating the Schrodinger equation for interacting many-body systems are presented in some detail. These…
We describe a versatile toolbox for the quantum simulation of many-body lattice models, capable of exploring the combined effects of background Abelian and non-Abelian gauge fields, bond and site disorder, and strong on-site interactions.…