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Guan Meng-Xue, Lian Chao, Meng Sheng.Real-time time dependent density functional theory with numerical atomic orbital basis set: methodology and applications. Acta Physica Sinica, 2018, 67(12): 120201.doi:10.7498/aps.67.20180487 |
[2] |
Zhang Feng-Chun, Li Chun-Fu, Wen Ping, Luo Qiang, Ran Zeng-Ling.First principles investigation of interaction between interstitial hydrogen atom and Fe metal. Acta Physica Sinica, 2014, 63(22): 227101.doi:10.7498/aps.63.227101 |
[3] |
Yuan Jian-Mei, Hao Wen-Ping, Li Shun-Hui, Mao Yu-Liang.Density functional study on the adsorption of C atoms on Ni (111) surface. Acta Physica Sinica, 2012, 61(8): 087301.doi:10.7498/aps.61.087301 |
[4] |
Chen Xuan, Yuan Yong-Bo, Deng Kai-Ming, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun.Density functional study on the geometric property of MnxSny(x=2,3,4; y=18,24,30). Acta Physica Sinica, 2012, 61(8): 083601.doi:10.7498/aps.61.083601 |
[5] |
Ge Gui-Xian, Yan Hong-Xia, Jing Qun, Zhang Jian-Jun.Density functional theory study on the structure and electronicproperties of Aun Sc3 (n =1—7) clusters. Acta Physica Sinica, 2011, 60(3): 033101.doi:10.7498/aps.60.033101 |
[6] |
Sun Jian-Min, Zhao Gao-Feng, Wang Xian-Wei, Yang Wen, Liu Yan, Wang Yuan-Xu.Study of structural and electronic properties of Cu-adsorbed (SiO2)n(n=1—8) clusters with the DFT. Acta Physica Sinica, 2010, 59(11): 7830-7837.doi:10.7498/aps.59.7830 |
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Qi Kai-Tian, Yang Chuan-Lu, Li Bing, Zhang Yan, Sheng Yong.Density functional theory study on TinLa(n=1—7) clusters. Acta Physica Sinica, 2009, 58(10): 6956-6961.doi:10.7498/aps.58.6956 |
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Jiao Yu-Qiu, Zhao Kun, Lu Gui-Wu.Density functional theory studies on spectral properties of H3PAuPh and (H3PAu)2(1,4-C6H4)2. Acta Physica Sinica, 2008, 57(3): 1592-1598.doi:10.7498/aps.57.1592 |
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Xu Guo-Liang, Lü Wen-Jing, Xiao Xiao-Hong, Zhang Xian-Zhou, Liu Yu-Fang, Zhu Zun-Lue, Sun Jin-Feng.Study on the potential energy function for the ground state (X1Σ+)of SiO molecule by density functional theory. Acta Physica Sinica, 2008, 57(12): 7577-7580.doi:10.7498/aps.57.7577 |
[10] |
Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Pu Zhong-Sheng.Density functional theory study of the structures and properties of (Li3N)n(n=1—5) clusters. Acta Physica Sinica, 2008, 57(7): 4174-4181.doi:10.7498/aps.57.4174 |
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Chen Yu-Hong, Kang Long, Zhang Cai-Rong, Luo Yong-Chun, Yuan Li-Hua, Li Yan-Long.Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters. Acta Physica Sinica, 2008, 57(10): 6265-6270.doi:10.7498/aps.57.6265 |
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Zhao Wen-Jie, Yang Zhi, Yan Yu-Li, Lei Xue-Ling, Ge Gui-Xian, Wang Qing-Lin, Luo You-Hua.Ground-state structures and magnetisms of GenFe(n=1—8) clusters: The density functional investigations. Acta Physica Sinica, 2007, 56(5): 2596-2602.doi:10.7498/aps.56.2596 |
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Chen Yu-Hong, Zhang Cai-Rong, Ma Jun.Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters. Acta Physica Sinica, 2006, 55(1): 171-178.doi:10.7498/aps.55.171 |
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Zhang Ming-Xin, Wu Ke-Chen, Liu Cai-Ping, Wei Yong-Qin.Computational study on the exchange-correlation function in density functional theory and optical nonlinearity of transition-metal complexes. Acta Physica Sinica, 2005, 54(4): 1762-1770.doi:10.7498/aps.54.1762 |
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Gu Bin, Jin Nian-Qing, Wang Zhi-Ping, Zeng Xiang-Hua.Calculation of the transition spectra of sodium atom via TDDFT. Acta Physica Sinica, 2005, 54(10): 4648-4653.doi:10.7498/aps.54.4648 |
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TONG HONG-YONG, GU MU, TANG XUE-FENG, LIANG LING, YAO MING-ZHEN.ELECTRONIC STRUCTURES OF PbWO4 CRYSTAL CALCULATED IN TERMS OF DENSITY FUNCTIONAL THEORY. Acta Physica Sinica, 2000, 49(8): 1545-1549.doi:10.7498/aps.49.1545 |
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YE HONG-JUAN, LI BIAO, LI ZHI-FENG, XIONG GUANG-CHENG, WANG RUI-LAN, LI HONG-CHENG, LIU PENG.UARIATION OF Pr VALENCE VALUE VERSUS OXYGEN CONTENT IN PrBa2Cu3O6+x(x=1,0.3). Acta Physica Sinica, 1998, 47(8): 1361-1368.doi:10.7498/aps.47.1361 |
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SHEN YAO-WEN, ZHANG ZHI-PENG, CHEN LONG-HAI, HUANG MEI-CHUN.THE ELECTRONIC STRUCTURE AND SUPERCONDUCTIVITY FOR (Ba1-xKx)BiO3. Acta Physica Sinica, 1996, 45(10): 1737-1743.doi:10.7498/aps.45.1737 |
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LI JUN-DA, SHEN YAO-WEN, HUANG MEI-CHUN.A SUPERCELL LMTO-ASA CALCULATION OF GROUND-STATE PROPERTIES OF Nb(C1-x□x). Acta Physica Sinica, 1993, 42(12): 1974-1978.doi:10.7498/aps.42.1974 |
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SHEN YAO-WEN, HUANG MEI-CHUN.A SUPERCELL CALCULATION OF ELECTRONIC STRUCTURE IN SUPERCONDUCTOR Ba1-xKxBiO3 (x=0.25, 0.5 and 0.75). Acta Physica Sinica, 1992, 41(9): 1523-1530.doi:10.7498/aps.41.1523 |