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THE IMPROVEMENTS AND APPLICATIONS OF SCF Xα SW AND LMTO PROGRAMS
Wang Yi, Xie Yuannan, Li Shaomeng, Shen Longjun
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
1997, 14 (1):
75-82.
Some improving works have been done on the SCF-Xα-SW and LMTO Programs by vectorization and parallelization.The energy level of C60 is researched.The 108 one electrom Rydberg excitation energies of benzene,such as 1e1g,2e2g,1a2u→ka1g(k=3-11),ke2g(k=2-7),ke1u(k=3-8),ke1g(k=2-5),ke2g(k=3-5),ke2u(k=2-3),kb2u(k=2-3),kb1u(k=2-3),1b1g,1b2g are calculated.The electronic structure and bulk modulus of some U-Ni alloys are also analyzed.
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