Related papers: Parallel computing for 4-atomic molecular dynamics…
A parallel direct solution approach based on domain decomposition method (DDM) and directed acyclic graph (DAG) scheduling is outlined. Computations are represented as a sequence of small tasks that operate on domains of DDM or dense matrix…
We present an efficient parallel algorithm for statistical Molecular Dynamics simulations of ion tracks in solids. The method is based on the Rare Event Enhanced Domain following Molecular Dynamics (REED-MD) algorithm, which has been…
We present a parallel implementation of cellular automata to simulate chemical reactions on surfaces. The scaling of the computer time with the number of processors for this parallel implementation is quite close to the ideal T/P, where T…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
In this paper, we explore how numerical calculations can be accelerated by implementing several numerical methods of fractional-order systems using parallel computing techniques. We investigate the feasibility of parallel computing…
As compute power increases with time, more involved and larger simulations become possible. However, it gets increasingly difficult to efficiently use the provided computational resources. Especially in particle-based simulations with a…
We propose novel techniques that exploit data and computation sharing to improve the performance of complex stateful parallel computations, like agent-based simulations. Parallel computations are translated into behavioral equations, a…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
The matrix element method utilizes ab initio calculations of probability densities as powerful discriminants for processes of interest in experimental particle physics. The method has already been used successfully at previous and current…
The impressive progress of the kinetic schemes in the solution of gas dynamics problems and the development of effective parallel algorithms for modern high performance parallel computing systems led to the development of advanced methods…
We present a parallel computation scheme based on the Arnoldi algorithm for exact diagonalization of quantum-electron models. It contains a selective data transferring method and distributed storage format for efficient computing of the…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
We introduce a protocol for the fast simulation of $n$-dimensional quantum systems on $n$-qubit quantum computers with tunable couplings. A mapping is given between the control parameters of the quantum computer and the matrix elements of…
Discovering causal relationships from observational data is a crucial problem and it has applications in many research areas. The PC algorithm is the state-of-the-art constraint based method for causal discovery. However, runtime of the PC…
As quantum computers continue to improve and support larger, more complex computations, smart control hardware and compilers are needed to efficiently leverage the capabilities of these systems. This paper introduces a novel approach to…
Machine learning potentials (MLP) allow to perform large-scale molecular dynamics simulations with about the same accuracy as electronic structure calculations provided that the selected model is able to capture the relevant physics of the…
Random networks are widely used for modeling and analyzing complex processes. Many mathematical models have been proposed to capture diverse real-world networks. One of the most important aspects of these models is degree distribution.…
A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and…
In this paper, we introduce a software-defined framework that enables the parallel utilization of all the programmable processing resources available in heterogeneous system-on-chip (SoC) including FPGA-based hardware accelerators and…
Distributed Transactional Memory (DTM) is an emerging approach to distributed synchronization based on the application of the transaction abstraction to distributed computation. DTM comes in several system models, but the control flow model…