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Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic…
We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis, and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with system…
Ab-initio simulations of multiple heavy quarks propagating in a Quark-Gluon Plasma are computationally difficult to perform due to the large dimension of the space of density matrices. This work develops machine learning algorithms to…
The Hubbard model is one of the primary models for understanding the essential many-body physics in condensed matter systems such as Mott insulators and cuprate high-Tc superconductors. Recent advances in atomically precise fabrication in…
We propose a scalable analog quantum simulator for quantum electrodynamics (QED) in two spatial dimensions. The setup for the U(1) lattice gauge field theory employs inter-species spin-changing collisions in an ultra-cold atomic mixture…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
Recently, several studies have proposed frameworks for Quantum Federated Learning (QFL). For instance, the Google TensorFlow Quantum (TFQ) and TensorFlow Federated (TFF) libraries have been deployed for realizing QFL. However, developers,…
Accurate time-dependent quantum dynamics of Coulombic systems on grid-based representations remains computationally demanding due to the singularity of the Coulomb potential, which necessitates extremely fine spatial grids to mitigate…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities…
To date, all proposed quantum algorithms for simulating quantum field theory (QFT) simulate (continuous-time) Hamiltonian lattice QFT as a stepping stone. Two overlooked issues are how large we can take the timestep in these simulations…
We consider a general class of discrete unitary dynamical models on the lattice. We show that generically such models give rise to a wavefunction satisfying a Schroedinger equation in the continuum limit, in any number of dimensions. There…
Similarly to the interaction lagrangian, the possible boundary conditions in quantum field theories on space-time manifolds with boundaries are strongly constrained by the symmetry and scaling properties of the theory. Based on this general…
MOLSCAT is a general-purpose package for performing non-reactive quantum scattering calculations for atomic and molecular collisions using coupled-channel methods. Simple atom-molecule and molecule-molecule collision types are coded…
Matrix quantum mechanics plays various important roles in theoretical physics, such as a holographic description of quantum black holes. Understanding quantum black holes and the role of entanglement in a holographic setup is of paramount…
In the Kogut-Susskind formulation of lattice gauge theories, a set of quantum numbers resides at the ends of each link to characterize the vertex-local gauge field. We discuss the role of these quantum numbers in propagating correlations…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…
Tensor network theory and quantum simulation are respectively the key classical and quantum computing methods in understanding quantum many-body physics. Here, we introduce the framework of hybrid tensor networks with building blocks…
Nuclear lattice effective field theory has become an important framework for quantum many-body calculations in nuclear physics, yet its classical implementation remains increasingly challenging for more general interactions and larger…
Quantum simulation provides quantum systems under study with analogous controllable quantum systems and has wide applications from condensed-matter physics to high energy physics and to cosmology. The quantum system of a homogeneous and…