The Research Laboratory for Computational Materials Sciences in Institute of Solid State Physics, Chinese Academy of Sciences (CAS), is concerned with the frontier areas of theoretical and computational condensed matter physics, and materials science through integrating and developing theoretical methods. Our interests focus on understanding the properties of real materials by linking atomic- or mesoscopic-scale structures and dynamics to macroscopic behavior of materials. Presently we are dedicated to the electronic structures and properties of strongly correlated systems, optoelectronic and dynamic properties of nanostructures, phase diagrams and properties of materials under extreme conditions (high pressure or irradiation environment), ab initio study of electronic structures and electron transport in molecular and nanostructures, together with development of high-accuracy theoretical methods and computational codes.

Affiliated to the Lab, the Center for Computational Materials Sciences, Hefei Institutes of Physical Science, CAS, is equipped with high performance supercomputers.  The Center is one member of the ScGrid of Supercomputing Center of CAS (SCCAS) for providing high performance computation supports and services. The supercomputing system has 10T (or 2T) Flops peak CPU (or GPU) performance and rich computation softwares. It provides massively parallel computing (MPI, OpenMP, etc.) supports for  scientific researches in the field of materials science simulation in computational materials, plasma physics, and molecular dynamics, and so on.

Currently, the Lab has a 16 permanent staff (4 professors, 6 associate professors, and 7 research assistants), as well as 7 visiting professors. In addition, 23 students are pursuing their doctorate or master’s degrees. In the past 5 years, the Lab has published more than 170 papers, won 2 authorized software registrations, and cultivated 26 graduates, including 19 PhDs, 5 masters and 2 postdoctors.
　　
The Lab has been devoting much attention to wide and deep collaboration and academic exchange with research institutions at home and abroad. So far many cooperative programs have been carried out and various agreements and memorandums were signed with domestic and international universities and laboratories of the USA, Austria, Belgium, Italy, Japan, Brazil, Hong Kong, and other districts and countries. The main research projects of the Lab are taken on under the State Key Projects of Basic Research, National Nature Science Foundation, Knowledge Innovation Engineering and Major Research schemes of CAS.