Related papers: Parallel computing for 4-atomic molecular dynamics…
The low-temperature (up to about 100K) collisional (de)excitation cross sections are computed using the full coupled-channel (CC) quantum dynamics for both Li$_2$ and Li$_2^+$ molecular targets in collision with $^4$He. The interaction…
Quantum-mechanical close-coupling calculations for state-to-state cross sections and thermal rates are reported for H2+H2 collisions. Two recently developed potential energy surfaces (PES) for the H2-H2 system are applied, namely, the…
We have developed an application and implemented parallel algorithms in order to provide a computational framework suitable for massively parallel supercomputers to study the unitary dynamics of quantum systems. We use renowned parallel…
This paper presents a parallel \PG{implementation} for the Optimal Transportation Meshfree (OTM) method on large CPU clusters. Communications are handled with the Message Passing Interface (MPI). The Recursive Coordinate Bisection (RCB)…
The development of cost-effective highperformance parallel computing on multi-processor supercomputers makes it attractive to port excessively time consuming simulation software from personal computers (PC) to super computes. The power…
The tremendous advance in computer technology in the past decade has made it possible to achieve the performance of a supercomputer on a very small budget. We have built a multi-CPU cluster of Pentium PC capable of parallel computations…
The H$_2$+H$_2$ system has long been considered as a benchmark system for ro-vibrational energy transfer in bimolecular collisions. However, most studies thus far have focused on collisions involving H$_2$ molecules in the ground…
Quantum computing applications are an emerging field in high-energy physics. Its ambitious fusion with artificial intelligence is expected to deliver significant efficiency gains over existing methods and/or enable computation from a…
We present a new adaptive parallel algorithm for the challenging problem of multi-dimensional numerical integration on massively parallel architectures. Adaptive algorithms have demonstrated the best performance, but efficient many-core…
Distributed Computation has been a recent trend in engineering research. Parallel Computation is widely used in different areas of Data Mining, Image Processing, Simulating Models, Aerodynamics and so forth. One of the major usage of…
With the advent of exascale computing, effective load balancing in massively parallel software applications is critically important for leveraging the full potential of high performance computing systems. Load balancing is the distribution…
In simulating physical systems, conservation of the total energy is often essential, especially when energy conversion between different forms of energy occurs frequently. Recently, a new fourth order energy-preserving integrator named MB4…
This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange~(HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals~(ERIs) calculation is perfectly…
In this study, we have developed a parallel version of the random time simulation algorithm. Firstly, we gave a rigorous basis of the random time description of the stochastic process of chemical reaction network time evolution. And then we…
Heterogeneous many-cores are now an integral part of modern computing systems ranging from embedding systems to supercomputers. While heterogeneous many-core design offers the potential for energy-efficient high-performance, such potential…
Comparison is made between a number of independent computer programs for radiative transfer in molecular rotational lines. The test models are spherically symmetric circumstellar envelopes with a given density and temperature profile. The…
We describe a program for the parallel implementation of multiple runs of XSTAR, a photoionization code that is used to predict the physical properties of an ionized gas from its emission and/or absorption lines. The parallelization…
Several methods for density matrix propagation in distributed computing environments, such as clusters and graphics processing units, are proposed and evaluated. It is demonstrated that the large communication overhead associated with each…
We discuss classical and quantum computations in terms of corresponding Hamiltonian dynamics. This allows us to introduce quantum computations which involve parallel processing of both: the data and programme instructions. Using mixed…
We present and compare distributed parallelization strategies for the particle-in-Fourier (PIF) schemes used in kinetic plasma simulations. The different strategies are i) domain decomposition, where both the particles and Fourier modes are…