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检索条件"主题词=configuration-interaction method"
29 条 记 录,以下是1-10 订阅
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A Locality-based Threading Algorithm for the configuration-interaction method  31
A Locality-based Threading Algorithm for the Configuration-I...
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31st IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPS)
作者: Shan, Hongzhang Williams, Samuel Johnson, Calvin McElvain, Kenneth Lawrence Berkeley Natl Lab Computat Res Div Berkeley CA 94720 USA San Diego State Univ Dept Phys San Diego CA 92182 USA Univ Calif Berkeley Dept Phys Berkeley CA 94720 USA
The configuration interaction (CI) method has been widely used to solve the non-relativistic many-body Schrodinger equation. One great challenge to implementing it efficiently on manycore architectures is its immense ... 详细信息
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Relativistic Calculations of the Chemical Properties of the Superheavy Element with Z=119 and Its Homologues
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OPTICS AND SPECTROSCOPY 2021年 第9期129卷 1038-1044页
作者: Tupitsyn, I. I. Malyshev, A. V. Glazov, D. A. Kaygorodov, M. Y. Kozhedub, Y. S. Savelyev, I. M. Shabaev, V. M. St Petersburg State Univ St Petersburg 199034 Russia
Relativistic calculations of the electronic structure of the superheavy element of the eighth period-eka-francium (Z = 119) and its homologues, which form the group of alkali metals, are performed in the framework of ... 详细信息
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Black-Body Radiation Shifts and Theoretical Contributions to Atomic Clock Research
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IEEE TRANSACTIONS ON ULTRASONICS FERROELECTRICS AND FREQUENCY CONTROL 2010年 第1期57卷 94-105页
作者: Safronova, Marianna S. Jiang, Dansha Arora, Bindiya Clark, Charles W. Kozlov, Mikhail G. Safronova, Ulyana I. Johnson, Walter R. Univ Delaware Dept Phys & Astron Newark DE 19716 USA Natl Inst Stand & Technol Div Electron & Opt Phys Gaithersburg MD 20899 USA Petersburg Nucl Phys Inst Neutron Res Div Gatchina Russia Univ Nevada Dept Phys Reno NV 89557 USA Univ Notre Dame Dept Phys Notre Dame IN 46556 USA
A review of theoretical calculations of black-body radiation (BBR) shifts in various systems of interest to atomic clock research is presented. Calculations for monovalent systems, such as Ca+, Sr+, and Rb are carried... 详细信息
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Ab initio study of the KrH+ photodissociation
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JOURNAL OF CHEMICAL PHYSICS 2008年 第23期128卷 234308-1-234308-7页
作者: Alekseyev, Aleksey B. Buenker, Robert J. Liebermann, Heinz-Peter Berg Univ Wuppertal Fachbereich C D-42097 Wuppertal Germany
The multireference spin-orbit configuration interaction method is employed to calculate potential energy curves for the ground and low-lying excited states of the KrH+ cation. For the first time, the spin-orbit intera... 详细信息
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Charge transfer and excitation in H++CH3 collisions below 10keV
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Physical Review A 2008年 第1期78卷 012708-012708页
作者: Masatoshi Nagao Ken-nosuke Hida Mineo Kimura Sachchida N. Rai Heinz-Peter Liebermann Robert J. Buenker Hiroya Suno Phillip C. Stancil Department of Physics and Astronomy and the Center for Simulational Physics The University of Georgia Athens Georgia 30602 USA
Charge transfer and electronic excitation in collisions of H+ ions with CH3 from a few tens of eV up to 10keV are theoretically investigated. The adiabatic potential energy curves and corresponding wave functions are ... 详细信息
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Solving the Schrodinger and Dirac equations of hydrogen molecular ion accurately by the free iterative complement interaction method
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JOURNAL OF CHEMICAL PHYSICS 2008年 第12期128卷 124103-1-124103-1页
作者: Ishikawa, Atsushi Nakashima, Hiroyuki Nakatsuji, Hiroshi Quantum Chem Res Inst Nishikyo Ku Kyoto 6158245 Japan Kyoto Univ Grad Sch Engn Dept Synthet Chem & Biol Chem Nishikyo Ku Kyoto 6158510 Japan
The nonrelativistic Schrodinger equation and the relativistic four-component Dirac equation of H-2(+) were solved accurately in an analytical expansion form by the free iterative complement interaction (ICI) method co... 详细信息
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Solving the electron-nuclear Schrodinger equation of helium atom and its isoelectronic ions with the free iterative-complement-interaction method
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JOURNAL OF CHEMICAL PHYSICS 2008年 第15期128卷 54107-1-54107-7页
作者: Nakashima, Hiroyuki Nakatsuji, Hiroshi CREST JST Quantum Chem Res Inst Nishikyo Ku Kyoto 6158245 Japan
Our previous paper [J. Chem. Phys. 127, 224104 (2007) ] revealed that the Schrodinger equation in the fixed-nucleus approximation could be very accurately solved for helium atom and its isoelectronic ions (Z=1-10) wit... 详细信息
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Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule
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JOURNAL OF CHEMICAL PHYSICS 2007年 第10期126卷 4305-1-4305-7页
作者: Buenker, Robert J. Liebermann, Heinz-Peter Pichl, Lukas Tachikawa, Masanori Kimura, Mineo Berg Univ Wuppertal Fachbereich Math & Nat Wissensch C D-42119 Wuppertal Germany Int Christian Univ Div Nat Sci Mitaka Tokyo 1818585 Japan Yokohama City Univ Grad Sch Integrated Sci Quantum Chem Div Yokohama Kanagawa 2360027 Japan Kyushu Univ Grad Sch Sci Fukuoka 8158611 Japan
Self-consistent-field and multireference single- and double-excitation configuration interaction (CI) calculations have been carried out for various electronic states of the beryllium oxide molecule and their positron... 详细信息
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State-specific multireference complete-active-space coupled-cluster approach versus other quantum chemical methods:: dissociation of the N2 molecule
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MOLECULAR PHYSICS 2007年 第10期105卷 1335-1357页
作者: Lyakh, Dmitry I. Ivanov, Vladimir V. Adamowicz, Ludwik Univ Arizona Dept Chem Tucson AZ 85721 USA Kharkov Natl Univ Dept Chem Kharkov Ukraine
A comprehensive comparison of different quantum-chemical methods applied to calculate the N-2 ground state potential energy curve is presented. In the comparison we highlight the multireference state-specific (MRSS) c... 详细信息
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Low-lying quartet electronic states of nitrogen dioxide
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JOURNAL OF CHEMICAL PHYSICS 2007年 第17期127卷 174303-1-174303-1页
作者: Bera, Partha P. Yamaguchi, Yukio Schaefer, Henry F., III Univ Georgia Ctr Computat Chem Athens GA 30602 USA
The environmentally active molecule nitrogen dioxide (NO2) has been systematically studied using high level theoretical methods. The electronic ground state and the low-lying quartet states of NO2 have been investigat... 详细信息
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