Related papers: A multi-scale code for flexible hybrid simulations
Conventional methods of quantum simulation involve trade-offs that limit their applicability to specific contexts where their use is optimal. In particular, the interaction picture simulation has been found to provide substantial asymptotic…
If classical algorithms have been successful in reproducing the estimation of expectation values of observables of some quantum circuits using off-the-shelf computing resources, matching the performance of the most advanced quantum devices…
Structure-based virtual screening must address a combinatorial explosion arising from up to 10^60 drug-like molecules, multiple conformations of proteins and ligands, and all possible spatial translations and rotations of ligands within the…
The classical simulation of quantum dynamics plays an important role in our understanding of quantum complexity, and in the development of quantum technologies. Efficient techniques such as those based on the Gottesman-Knill theorem for…
Classical simulations of quantum systems are notoriously difficult computational problems, with conventional state vector and tensor network methods restricted to quantum systems that feature only a small number of qudits. The recently…
This article describes a new, fully adaptive Particle-Multiple-Mesh numerical simulation code developed primarily for simulations of small regions (such as a group of galaxies) in a cosmological context. It integrates the equations of…
We present a formalism for coupling a density functional theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the…
LAMMPS is a widely popular classical Molecular Dynamics package. It was designed for materials modeling but it is well prepared for simulations in Soft Matter. The use packages like LAMMPS has advantages and disadvantages. The main…
In this article, a new generic higher-order finite-element framework for massively parallel simulations is presented. The modular software architecture is carefully designed to exploit the resources of modern and future supercomputers.…
Numerical studies of shock waves in large scale systems via kinetic simulations with millions of particles are too computationally demanding to be processed in serial. In this work we focus on optimizing the parallel performance of a…
Clifford gates are a winsome class of quantum operations combining mathematical elegance with physical significance. The Gottesman-Knill theorem asserts that Clifford computations can be classically efficiently simulated but this is true…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Traditional algorithms for simulating quantum computers on classical ones require an exponentially large amount of memory, and so typically cannot simulate general quantum circuits with more than about 30 or so qubits on a typical PC-scale…
An approach for incorporating embedded simulation and analysis capabilities in complex simulation codes through template-based generic programming is presented. This approach relies on templating and operator overloading within the C++…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
Achieving a practical quantum advantage for near-term applications is widely expected to rely on hybrid classical-quantum algorithms. To deliver this practical advantage to users, high performance computing (HPC) centers need to provide a…
A Monte Carlo code, known as AASI, is developed for simulating energy spectra in alpha spectrometry. The code documented here is a comprehensive package where all the major processes affecting the spectrum are included. A unique feature of…
We consider the efficiency of classically simulating measurement-based quantum computation on surface-code states. We devise a method for calculating the elements of the probability distribution for the classical output of the quantum…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular…