Self-consistent field : theory and applications
Self-consistent field : theory and applications
复制标题
自洽场：理论与应用
DOI：
--
复制
发表时间：
1990
期刊：
影响因子：
--
通讯作者：
M. Klobukowski
中科院分区：
文献类型：
--
作者：
R. Carbó;M. Klobukowski
Hartree-Fock稳定性和对称性破缺（J. Paldus）。Hartree-Fock模型的对称性：一些“实验”结果（D.B. Cook）。扩展的Hartree-Fock模型：一个全面的评论（Y.G. Smeyers）。广义SCF理论中的伪久期方法（V.K. Kuprievich）。本文提出了一种确定SCF轨道的一般方法（K.K. Das和S.P. Bhattacharyya）。直接SCF方法用于大型Hartree-Fock计算（J. Almlof和K. Faegri）。Hartree-Fock方法中的直接最小化（J.费尔南德斯Rico）。用轨道的凯莱正交变换直接最小化分子电子能：理论和一些应用。Polezzo，P. Fantucci和C. Gatti）。MC SCF梯度优化过渡结构（M.A. Robb）。在SCF理论（M.M. Mestechkin）。分子和聚合物动量空间中的数值Hartree-Fock计算（G。Berthier，M. Defranceschi和J. Delhalle）。原子和分子的数值相对论和非相对论MCSCF（J. Hinze和F. Biegler-Konig）。多电子原子和分子的Dirac-Fock SCF处理（G.L. Malli）。SCF轨道理论：波函数形式的团簇展开（K。Hirao）。SCF方法在传播器上下文中（B.T. Pickup）。具有多粒子相互作用的纯自旋态的SCF方程：Waller-Hartree波函数形式的应用（T. K. Lim）。广义交换局域自旋密度泛函理论（M.A. Whitehead）。氢键的从头算研究（A.A. Hasenein和A. Hinchliffe）。从头算SCF相互作用能的分析势：问题、方法和结果（P. Demontis，C. Petrongolo和G.B. Suffritti）。化学键的不稳定性：SCF，APUMP，APUCC，MR-CI和MR-CC方法（K。Yamaguchi）。长链分子和聚合物中的SCF场（J.M. Andre和J. Delhalle）。聚合物的SCF理论和无序聚合物的近似（J. Ladik和M. Seel）。电磁性能（J.S. Craw，A. Hinchliffe和J.J. Perez）。主题索引。
Hartree-Fock stability and symmetry breaking (J. Paldus). The symmetry properties of the Hartree-Fock model: Some ``experimental' results (D.B. Cook). Extended Hartree-Fock models: A comprehensive review (Y.G. Smeyers). Pseudosecular method in general SCF theory (V.K. Kuprievich). A generalized method for the determination of SCF orbitals (K.K. Das and S.P. Bhattacharyya). The direct SCF approach to large Hartree-Fock calculations (J. Almlof and K. Faegri). Direct minimization in Hartree-Fock methods (J. Fernandez Rico). Direct minimization of molecular electronic energy by Cayley orthogonal transformation of orbitals: Theory and some applications (S. Polezzo, P. Fantucci and C. Gatti). MC SCF gradient optimization transition structures (M.A. Robb). The second order energy variation in the SCF theory (M.M. Mestechkin). Numerical Hartree-Fock calculations in momentum space for molecules and polymers (G. Berthier, M. Defranceschi and J. Delhalle). Numerical relativistic and non-relativistic MCSCF for atoms and molecules (J. Hinze and F. Biegler-Konig). Dirac-Fock SCF treatment for many-electron atoms and molecules (G.L. Malli). The SCF orbital theory: The cluster expansion of a wavefunction formalism (K. Hirao). SCF methods in the propagator context (B.T. Pickup). SCF equations for pure-spin states with many-particle interactions: An application of the Waller-Hartree wave function formalism (T.-K. Lim). Generalized exchange local-spin-density-functional theory (M.A. Whitehead). Ab initio studies of hydrogen bonding (A.A. Hasenein and A. Hinchliffe). Analytical potentials from ab initio SCF interaction energies: Problems, methods and results (P. Demontis, C. Petrongolo and G.B. Suffritti). Instability in chemical bonds: SCF, APUMP, APUCC, MR-CI AND MR-CC approaches (K. Yamaguchi). SCF fields in long chain molecules and polymers (J.M. Andre and J. Delhalle). SCF theory for polymers and approximations for disordered polymers (J. Ladik and M. Seel). Electric and magnetic properties (J.S. Craw, A. Hinchliffe and J.J. Perez). Subject index.