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Platform Introduction

Materials Science and Engineering


Computer simulation, since the development of experimental and theories, has gradually become a key method to discover new scientific phenomena as well as to establish new scientific concept. Simulation in the field of materials science and engineering computing is based on classical mechanics, quantum mechanics and statistical mechanics. It takes on material forms and goes through changes by creating appropriate data model, thus playing an important role in understanding and finding the covered chemical phenomena, physical natures. This platform, providing computer simulation services for materials science, is dedicated to forge a multi-scale simulation platform of exploiting and designing new materials, to simulate and forecast properties of vibration, magnetic, electrical, optical, mechanical, thermodynamic of different materials under multi-scale for nano, micro, mesoscopic, and macro.

Technical Features

Multi-scale method, as a combination of different model coupling methods, plays an increasingly important role in solving the problems in cross-scale simulations. In the field of material simulation, four spatial scales can be defined with different characteristics:

Nanoscale (1E-9m): Concerning the calculation on the electronic level, based on quantum mechanics.

Microscale(1E-6m): Concerning the interaction between atoms, based on Newton's mechanics and statistical mechanics.

Mesoscale(1E-4m): Corresponds to the size of a grain size lattice, colloid for polymer, surfactant solution, biological macromolecular and so on.

Macroscale(1E-2m): Concerning the behavior of continuum physics system, continuous field such as density, velocity, temperature, displacement and stress field and so on.

Materials science and engineering computing service platform, based on TianHe-2 system, has installed simulation software for ABINIT, Quantum ESPRESSO, Wannier90, LAMMPS, MEEP, MPB, OpenFOAM and so on, supports for high performance computing of different multi-scale materials. Currently, users include Peking University, Beijing university of science and technology, National university of defense technology, Harbin industrial university, South China university of technology, Central China Normal University, Shandong university, Shanghai Jiao Tong university, Northwest university, Hong Kong university of science and technology, Chinese university of Hong Kong, university of science and technology of China, Central south university, Sun yat-sen university.


Platform softwares
Type Software Version Free/Fee Functions
Mesoscale Octopus 4.1.2 Free Quantum mechanics
Microscale,Mesoscale LAMMPS 9Oct14;9Oct14-mic Free Molecular dynamics
Nanoscale WanT 2.5.0 Free Quantum mechanics
Nanoscale BerkeleyGW 1.1~beta Free Quantum mechanics
Nanoscale ABINIT 7.10.1 Free Quantum mechanics
Microscale DL_POLY 2 Free Molecular dynamics
Nanoscale Wannier90 2.0.0 Free Quantum mechanics
Microscale MEEP 1.2.1 Free Finite difference method
Nanoscale Yambo 3.4.1 Free Quantum mechanics
Macroscale MPB 1.5 Free Finite difference method
Nanoscale PSI 4.0~b5 Free Quantum mechanics
Nanoscale CP2K 2.6.0,3.0 Free Quantum mechanics
Nanoscale Quantum ESPRESSO 5.1.1 Free Quantum mechanics