Related papers: A multi-scale code for flexible hybrid simulations
Recent advances in both theory and computational power have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble simulations are now widely used to compute a number of…
Computer models are used as replacements for physical experiments in a large variety of applications. Nevertheless, direct use of the computer model for the ultimate scientific objective is often limited by the complexity and cost of the…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…
This study considers implementations of error correction in a simulation language on a classical computer. Error correction will be necessarily in quantum computing and quantum information. We will give some examples of the implementations…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…
Most non-relativistic interacting quantum many-body systems, such as atomic and molecular ensembles or materials, are naturally described in terms of continuous-space Hamiltonians. The simulation of their ground-state properties on digital…
Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…
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…
In the past decade quantum algorithms have been found which outperform the best classical solutions known for certain classical problems as well as the best classical methods known for simulation of certain quantum systems. This suggests…
Long-range interactions are the source of many equilibrium and out-of-equilibrium quantum many-body phenomena. Analog simulators based on ionic, atomic, superconducting, and molecular systems provide a natural platform to obtain these…
Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones.…
The Vlasov-Maxwell system of equations, which describes classical plasma physics, is extremely challenging to solve, even by numerical simulation on powerful computers. By linearizing and assuming a Maxwellian background distribution…
We consider the problem of efficiently simulating stochastic models of chemical kinetics. The Gillespie Stochastic Simulation algorithm (SSA) is often used to simulate these models, however, in many scenarios of interest, the computational…
We provide a noisy intermediate-scale quantum framework for simulating the dynamics of open quantum systems, generalized time evolution, non-linear differential equations and Gibbs state preparation. Our algorithm does not require any…
An adaptive modeling method (AMM) that couples a deep neural network potential and a classical force field is introduced to address the accuracy-efficiency dilemma faced by the molecular simulation community. The AMM simulated system is…
Molecular dynamics simulations are an invaluable tool in numerous scientific fields. However, the ubiquitous classical force fields cannot describe reactive systems, and quantum molecular dynamics are too computationally demanding to treat…
One of the core research questions in the theory of quantum computing is to find out to what precise extent the classical simulation of a noisy quantum circuits is possible and where potential quantum advantages can set in. In this work, we…
The emergence of quantum computing proposes a revolutionary paradigm that can radically transform numerous scientific and industrial application domains. The ability of quantum computers to scale computations exponentially imply better…