Scientists are increasingly exploring and utilizing the massive parallelism of general-
purpose accelerators such as GPUs for scientific breakthroughs. As a result, datacenters …

First‐principles calculations of electronic structure have been one of the most important
classes of supercomputer applications for a long time. In this paper, we consider VASP as a …

Nowadays, the wide spectrum of Intel Xeon processors is available. The new Zen CPU
architecture developed by AMD has extended the number of options for x86_64 HPC …

The paper describes the first experience of practical deployment of the hybrid
supercomputer Desmos at the Joint Institute for High Temperatures of the Russian Academy …

Nowadays, the wide spectrum of Intel Xeon processors is available. The new Zen CPU
architecture developed by AMD has extended the number of options for x86_64 HPC …

In this work we compare different methods of reconstruction of isentropic expansion curves
based on quantum molecular dynamics simulation data. The VASP code is used. We …

This paper discusses the results of the application method of spatial correlation functions on
a glass-forming liquid of a pure metal melt by performing molecular dynamics simulations …

In this work, structural and thermodynamic properties of a solid and liquid Ni–Al compound
are studied using an ab initio method of quantum molecular dynamics (QMD). Simulations …

One of the most important problems for the creation of exaflops supercomputer is the
reduction in the energy consumption of hardware. In this paper, the many-core processor …

The computer simulation in cardiac models has become an increasingly powerful tool in the
study of cardiac electrophysiology. To precise analysis the electrophysiological mechanism …