研究领域

Theoretical Chemistry

Molecular calculation using four-component relativistic configuration-interaction keyword : theoretical chemistry, quantum chemistry, relativistic quantum chemistry, configuration interaction 1996.04.

近期论文

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Yoshihiro WATANABE, Osamu Matsuoka,Nonorthogonal molecular orbital method: Single-determinant theory,Journal of Chemical Physics,140/20, 204111/1-8,2014.05. H. Tatewaki and Y. Watanabe,Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions,Chemical Physics,389, 58-63,2011.11. R. Ebisuzaki, Y. Watanabe, Y. Kawashima, and H. Nakano,Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions,Journal of Chemical Theory and Computation,7(4), 998-1005,2011.04. H. Moriyama, Y. Watanabe, H. Nakano, S. Yamamoto, and H. Tatewaki,Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory,Journal of Chemical Physics,132/12, 124310/1-9,2010.03. Y. Watanabe, H. Nakano, H. Tatewaki,Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence II: point nuclear charge model,Journal of Chemical Physics,132/12, 124105/1-7,2010.03. H. Tatewaki, S. Yamamoto, H. Moriyama, and Y. Watanabe,Electron affinity of lead: An ab initio four-component relativistic study,Chemical Physics Letters,470, 158-161,2009.03. H. Moriyama, H. Tatewaki, Y. Watanabe, and H. Nakano,Molecular spinors suitable for four-component relativistic correlation calculations: studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory,International Journal of Quantum Chemistry,2009.02. Y. Wasada-Tsutsui, Y. Watanabe, and H. Tatewaki,Electronic Structures of Lanthanide Monofluorides in the Ground State: Frozen-Core Dirac-Fock-Roothaan Calculations,International Journal of Quantum Chemistry,2009.02. H. Tatewaki, S. Yamamoto, Y. Watanabe, and H. Nakano,Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory,Journal of Chemical Physics,128/21, 214901/1-8,2008.06. H. Moriyama, Y. Watanabe, H. Nakano, and H. Tatewaki,Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory,Journal of Physical Chemistry A,112/12, 2683-2692,2007.12. Y. Wasada-Tsutsui, Y. Watanabe, and H. Tatewaki,Electronic Structures and Bonding of CeF: A Frozen-Core Four-Component Relativistic Configuration Interaction Study,Journal of Physical Chemistry A,111/36, 8877-8883,2007.06. R. Ebisuzaki, Y. Watanabe, and H. Nakano,Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions,Chemical Physics Letters,442, 164-169,2007.04. Y. Watanabe, H. Nakano, H. Tatewaki,Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence,Journal of Chemical Physics,126/17, 174105,2007.01. Y. Watanabe, N. Fuchikami,Slow relaxation in heterogeneous Hamiltonian systems: Numerical study compared with Landau-Teller approximation,Physica A,378, 315-328,2007.01. S. Yamamoto, H. Tatewaki, Y. Watanabe,Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II): 80Hg through 103Lr,Journal of Chemical Physics,125/5, 054106,2006.08. H. Tatewaki, Y. Watanabe, S. Yamamoto, E. Miyoshi,Electronic structure of the GdF molecule by frozen-core 4-component relativistic configuration interation calculations,Journal of Chemical Physics,125/4, 044309,2006.07. M. Miyajima, Y. Watanabe, H. Nakano,Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions,Journal of Chemical Physics,124/4, 044101,2006.01. Y. Watanabe, H. Tatewaki, T. Koga, O. Matsuoka,Relativistic Gaussian Basis Sets for Molecular Calculations: Fully Optimized Single-Family Exponent Basis Sets for H - Hg,Journal of Computational Chemistry,27/1, 48-52,2006.01. Y. Watanabe, H. Tatewaki,Correlation energies for He isoelectronic sequence with Z = 2-116 from four-component relativistic configuration interactions,Journal of Chemical Physics,Vol.123,No.7,123/7, 074322,2005.08. H. Tatewaki, Y. Watanabe,Gaussian-type function set without prolapse 1H through 83Bi for the Dirac-Fock-Roothaan equation,Journal of Chemical Physics,Vol.121,No.10,121/10, 4528-4533,2004.09.