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浏览/检索结果: 共3条，第1-3条 帮助 限定条件 内容类型：其他     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations 其他 2013-01-01 Cai, Yunfeng; Bai, Zhaojun; Pask, John E.; Sukumar, N. 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/10 Hybrid preconditioning  Iterative diagonalization  Ill conditioned GHEP  Steepest descent method  Electronic structure calculation  FINITE-ELEMENT-METHOD  DIFFERENCE-PSEUDOPOTENTIAL METHOD  DENSITY-FUNCTIONAL THEORY  INDEFINITE SYSTEMS  LINEAR-EQUATIONS  BASIS-SET  ACCELERATION  MATRICES   Theoretical study on photoinduced magnetization process: Possible meta-stable molecular structure for a photomagnetic high-spin molecule [Mo-IV(CN)(2)(CN-CuL)(6)](8+) 其他 2007-01-01 Wang, Bingwu; Wang, Mingwei; Chen, Zhida 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/12 photoinduced magnetization  ferromagnetic coupling  compounds containing Mo-IV and Cu-(II)  DFT  MRCI  PRUSSIAN BLUE ANALOGS  AB-INITIO CALCULATIONS  COBALT-IRON CYANIDE  FERRIMAGNETIC SYSTEMS  ALKALI CATION  C-I  METASTABLE STATE  CHARGE-TRANSFER  TRANSITION  MECHANISM   Scalar-relativistic density functional and ab initio pseudopotential study of zero-valent d and f metal bis-eta(6)-benzene sandwich complexes M(C6H6)(2) (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U) 其他 2000-01-01 Hong, GY; Dolg, M; Li, LM 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 pseudopotentials  density functionals  benzene complexes  ENERGY-ADJUSTED PSEUDOPOTENTIALS  RARE-EARTH ELEMENTS  ELECTRONIC-STRUCTURE  ZEROVALENT LANTHANIDE  POLYATOMIC-MOLECULES  BONDING ENERGETICS  APPROXIMATION  ATOMS  HAMILTONIANS  CHEMISTRY