个人简介

Professor of Chemistry. B. S., 1968, University of Iowa. Ph. D., 1975, California Institute of Technology. Research Associate, 1975-77, University of Chicago. Physical Chemistry. Theoretical development of methods for studies of atomic and molecular electronic states, electron-molecule scattering; reactive scattering

研究领域

Atmospheric Chemistry/Spectroscopy and Dynamics/Theoretical Chemistry

Development of New Methods for Studying Electronic Structure and Ionization Cross Sections Theoretical Chemistry

近期论文

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"Linear response CC2 triplet excitation energies," Kasper Hald, Christof Hättig Danny L. Yeager and Poul Jørgensen, Chemical Physics Letters 328, 291-301 (2000). "An Electron Propagator Method with a Multiconfigurational Second-Order Perturbation Theory (CASPT2) Wavefunction as the Initial State in the Fermion Block," Dodi Heryadi and Danny L. Yeager, Journal of Chemical Physics, 114, 5124-5136 (2001). "The direct determination of the ionization potentials of CH and CH3 using the electron propagator method with a multiconfigurational second-order perturbation theory wavefunction as the initial state (EPCASPT2)," Dodi Heryadi, S. Mahalakshmi, and Danny L. Yeager, Chemical Physics Letters 351, 92-98 (2002). "The EPCASPT2 Method for Ionization Potentials," Danny L. Yeager, Dodi Heryadi and S. Mahalakshmi, Recent Research Developments in Chemical Physics 3, 96-126 (2002). "The determination of low-lying ionization potentials of BN, BN+ and B2N and photodetachment energies of BN-- and B2N-- using the multiconfigurational spin tensor electron propagator method," S. Mahalakshmi and Danny L. Yeager, Molecular Physics 101, 165-174 (2003). "The determination of low-lying ionization potentials of B3N and photodetachment energies of and B3N-- using the multiconfigurational spin tensor electron propagator method," S. Mahalakshmi and Danny L. Yeager, Fundamental World of Quantum Chemistry: A Tribute to Per-Olov Löwdin, Vol. III, Erkki J. Brändas and Eugene S. Kryachko, Editors; Kluwer Academic Publishers, Dordrecht, 2004, 547-561. "MCSTEP - A Multiconfigurational-Based Spin Adapted Electron Propagator Approach for Ionization Potentials and Electron Affinities," Electronic Encyclopedia of Computational Chemistry; Paul von Ragué Schleyer, Editor; John Wiley, 2004, http://www3.interscience.wiley.com/cgi-bin/mrwhome/104554772/HOME. "The trust-region self-consistent field method: Towards a blackbox optimization in Hartree-Fock and Kohn-Sham theories," Lea Thøgersen, Jeppe Olsen, Danny Yeager, Poul Jørgensen, Pawel Salek, Tryugve Helgaker, Journal of Chemical Physics, 121, 16-27 "Algebraic modifications to second quantization for non-Hermitian complex scaled hamiltonians with application to a quadratically convergent multiconfigurational self-consistent field method," Danny L Yeager and Manoj K Mishra, International Journal of Quantum Chemistry 104, 871-879 (2005). "The Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP)," Danny L. Yeager, Advances in Quantum Chemistry 50, 289-313 (2005). "Modification of Optimal Complete Active Space Choices for the Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP) for Ionization Potentials,"Rajiv Saha, Dongxia Ma and Danny L. Yeager, International Journal of Quantum Chemistry 107, 694-702 (2007). Dongxia Ma and Danny L. Yeager "Approximate MCSCF Optimization for Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP): the Vertical Ionization Potentials of CO, HCN, HNC, H2CO and O3", International Journal of Quantum Chemistry, Wiley Interscience 108, 100 - 111 (2008). Dongxia Ma and Danny Yeager, "Equivalent Orbitals for Multiconfigurational Spin-Tensor Electron Propagator Method (MCSTEP): the Vertical Ionization Potentials of B, NO, CF and OF", International Journal of Quantum Chemistry, Wiley Interscience 108, 1130 - 1136 (2008). Kousik Samanta and Danny L. Yeager, "Investigation of 2P Be− shape resonances using a quadratically convergent complex multiconfigurational self-consistent field method", Journal of Physical Chemistry B 112, 16214-16219 (2008). Kousik Samanta and Danny L. Yeager, "Obtaining positions and widths of scattering resonances from complex multiconfigurational self-consistent field state using the M1 method", International Journal of Quantum Chemistry 110, 798-812 (2010). Kousik Samanta and Danny L. Yeager, "Complex multiconfigurational self-consistent field based methods to investigate electron-atom/molecule stattering resonances", Advances in Chemical Physics 150, 103-142 (2012). Song Bin Zhang and Danny L. Yeager, "Complex scaled multi-reference configuration interaction method to study Be and Be-like cations (B, C, N, O, Mg) Auger resonances 1s2s22p 1,3P0", Physical Review A 85, 0325151-3 (2012). Song Bin Zhang and Danny L. Yeager, "A complex scaled multi-reference configuration time-dependent Hartree-Fock method for studying resonant states", Molecular Physics 110, 663-667 (2012). Song Bin Zhang and Danny L. Yeager, "A complex scaled multi-reference configuration interaction method to study Li and Li-like cations (Be, B, C, N, O) Auger resonances 1s2s2 2S and 1s(2s2p 3P0) 2P0", Journal of Molecular Structure 1023, 96-100 (2012). Song Bin Zhang and Danny L. Yeager, "Inner shells do not cause grave difficulties in the resonance studies with the direct complex-coordinate method", Physical Review A 85, 054502-1-4 (2012). Liyuan Liang and Danny L. Yeager, " The 2s2 Feshbach resonance in He: complex scaled MCTDHF compared with complex scaled full-CI", Journal of Chemical Physics 140, 094305 (2014). Kousik Samanda and Danny L. Yeager, " The Effects of Higher Angular Momentum Functions on Shape Resonances", American Institute of Physics Conference Proceedings, (in press, 2014).