Related papers: ElVibRot-MPI: parallel quantum dynamics with Smoly…
A numerical method for the direct numerical simulation of incompressible wall turbulence in rectangular and cylindrical geometries is presented. The distinctive feature resides in its design being targeted towards an efficient…
Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the graphics processing units (GPUs) and multi-core…
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…
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…
The simulation of large ensembles of particles is usually parallelized by partitioning the domain spatially and using message passing to communicate between the processes handling neighboring subdomains. The particles are represented as…
Symplectic integrators for Hamiltonian systems have been quite successful for studying few-body dynamical systems. These integrators are frequently derived using a formalism built on symplectic maps. There have been recent efforts to extend…
A hybrid-parallel direct-numerical-simulation method with application to turbulent Taylor-Couette flow is presented. The Navier-Stokes equations are discretized in cylindrical coordinates with the spectral Fourier-Galerkin method in the…
The objective of this article is to report the parallel implementation of the 3D molecular dynamic simulation code for laser-cluster interactions. The benchmarking of the code has been done by comparing the simulation results with some of…
Non-autonomous dynamical systems appear in a very wide range of interesting applications, both in classical and quantum dynamics, where in the latter case it corresponds to having a time-dependent Hamiltonian. However, the quantum…
The goal of this article is to describe the concepts of system dynamics and its applications to the simulation modeling of financial institutions daily activity. The hybrid method of the re-engineering of banking business processes based…
Recent technological advancements show promise in leveraging quantum mechanical phenomena for computation. This brings substantial speed-ups to problems that are once considered to be intractable in the classical world. However, the…
Variables adapted to the quantum dynamics of spherically symmetric models are introduced, which further simplify the spherically symmetric volume operator and allow an explicit computation of all matrix elements of the Euclidean and…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
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++…
Modeling and simulating the protein folding process overall remains a grand challenge in computational biology. We systematically investigate end-to-end quantum algorithms for simulating various protein dynamics with effects, such as…
Simulating electron-nucleus coupled dynamics poses a non-trivial challenge and an important problem in the investigation of ultrafast processes involving coupled electronic and vibrational dynamics. Because irreversibility of the system…
Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…
Stochastic simulators are ubiquitous in many fields of applied sciences and engineering. In the context of uncertainty quantification and optimization, a large number of simulations is usually necessary, which becomes intractable for…
We report on the development of a modular platform for programmable quantum simulation with atomic quantum gases. The platform is centered around exchangeable optical modules with versatile functionalities. The performance of each module is…
Methodological progress is reported in the challenging direction of a black-box-type variational solution of the (ro)vibrational Schr\"odinger equation applicable to floppy, polyatomic systems with multiple large-amplitude motions. This…