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The Equation-Free approach to efficient multiscale numerical computation marries trusted micro-scale simulations to a framework for numerical macro-scale reduction -- the patch dynamics scheme. A recent novel patch scheme empowered the…
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme provides a seamless interface between diabatic quantum…
Numerous established machine learning models and various neural network architectures can be restructured as Quadratic Unconstrained Binary Optimization (QUBO) problems. A significant challenge in Adiabatic Quantum Machine Learning (AQML)…
A numerical method based on smoothed particle hydrodynamics with adaptive spatial resolution (SPH-ASR) was developed for simulating free surface flows. This method can reduce the computational demands while maintaining the numerical…
Model-based quantum optimal control promises to solve a wide range of critical quantum technology problems within a single, flexible framework. The catch is that highly-accurate models are needed if the optimized controls are to meet the…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
We introduce an architecture for variational quantum algorithms that can be efficiently trained via parameter updates along exact geodesics on the Riemannian state manifold. This features a parameter-optimal circuit ansatz which supersedes…
We consider the problem of optimal path planning on a manifold which is the image of a smooth function. Optimal path-planning is of crucial importance for motion planning, image processing, and statistical data analysis. In this work, we…
Recent quantum algorithms pertaining to electronic structure theory primarily focus on threshold-based dynamic construction of ansatz by selectively including important many-body operators. These methods can be made systematically more…
Simulations of scattering processes are essential in understanding the physics of our universe. Computing relevant scattering quantities from ab initio methods is extremely difficult on classical devices because of the substantial…
Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably…
The Davydov D1 ansatz, which assigns an individual bosonic trajectory to each spin state, is an efficient, yet extremely accurate trial state for time-dependent variation of the sub-Ohmic spin-boson model [J. Chem. Phys. 138, 084111…
We present the development of a new algorithm which combines state-of-the-art energy-dispersive X-ray (EDX) spectroscopy theory and a suitable machine learning formulation for the hyperspectral unmixing of scanning transmission electron…
A nonhydrostatic dynamical core has been developed by using the multi-moment finite volume method that ensures the rigorous numerical conservation. To represent the spherical geometry free of polar problems, the cubed-sphere grid is…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
Quantum Surface codes are a kind of quantum topological stabilizer codes whose stabilizers and qubits are geometrically related. Due to their special structures, surface codes have great potential to lead people to large-scale quantum…
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial…
A compact and efficient numerical method is described for studying plane flows of an ideal fluid with a smooth free boundary over a curved and nonuniformly moving bottom. Exact equations of motion in terms of the so-called conformal…
In this work, we develop an optimization framework for problems whose solutions are well-approximated by Hierarchical Tucker (HT) tensors, an efficient structured tensor format based on recursive subspace factorizations. By exploiting the…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…