计算材料物理

ABACUS

中国科学技术大学、中国科学计算机网络信息中心

FHI-aims
Fritz Haber Institute of the Max Planck Society

BigDFT
法国CEA课题组

CASTEP
..

WIEN2k
维也纳技术大学材料化学研究所

CP2K

它是由马克斯-普朗克研究中心早在2000 年发起的一项用于固体物理研究的项目

VASP

维也纳大学Hafner小组

ABINIT

SIESTA
CIC NanoGune (San Sebastian) and University of Cambridge

Materials Studio
BIOVIA,Inc

XiAn-CI
文振翼，王育彬，索兵兵，翟高红，雷依波等

BDF
刘文剑，黎乐民，王繁，索兵兵，雷依波等

Quantum ESPRESSO
Paolo Giannozzi; Andrea Dal Corso;Samuel Ponce;Martin Schlipf;Ivan Carnimeo;Pietro Delugas et.al

Columbus
H. Lischka, R. Shepard, I. Shavitt, Th. Müller

PySCF

Q. Sun, Sandeep Sharma, Alexander Sokolov, George H. Booth, Wirawan Purwanto, Sheng Guo, Sebastian Wouters, Zhendong Li, Carlos Jimenez-Hoyos, Junzi Liu, G. K.-L. Chan, Timothy Berkelbach, James D. McClain, Nick Blunt, Elvira Sayfutyarova, Jan Hermann, James Smith, Susi Lehtola

DIRAC
T. Saue, L. Visscher, H. J.-A. Jensen, R. Bast, S. Knecht, etc.

MOLCAS
R. Lindh, V. Veryazov, P. Å. Malmqvist, L. Gagliardi, H. Lischka, M. Reiher, S. Vancoillie, T. Müller, I. Fdez. Galván, S. Knecht, D. Ma, D. G. Truhlar, etc.

Q-Chem
Q-Chem, Inc. Board Members: Peter M. W. Gill, John Herbert, Anna Krylov, Hilary Pople, H. Fritz Schaefer III

GAMESS

Prof. Mark Gordon and his group

WIEN2k
P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka and J. Luitz, Inst. f. Materials Chemistry, TU Vienna