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Ab initio quantum chemistry in parallel-portable tools and applications.

机译：并行便携式工具和应用中的从头量子化学。

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In common with many of the computational sciences, ab initio chemistry faces computational constraints to which a partial solution is offered by the prospect of highly parallel computers. Ab initio codes are large and complex (O(10(sup 5)) lines of FORTRA ...

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作者
R. J. Harrison R. Shepard R. A. Kendall;
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年度 1991
页码 1-33
总页数 33
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Algorithms; Computer Calculations; Configuration Interaction; EDB/400201; EDB/990200; Electronic Structure; Molecular Orbital Method; Parallel Processing; Quantum Mechanics; Schroedinger Equation;

机译：算法;计算机计算;配置交互; EDB / 400201; EDB / 990200;电子结构;分子轨道方法;并行处理;量子力学; schroedinger方程;

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1. Just how ab initio is ab initio quantum chemistry? [J] . Eric R. Scerri Foundations of chemistry . 2004,第1期

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3. Erratum: The role of the frontier orbitals in acid-base chemistry of organic amines probed by ab initio and chemometric techniques (International Journal of Quantum Chemistry (2010) 110 (2015)) [J] . La Porta F.A., Santiago R.T., Ramalho T.C., International Journal of Quantum Chemistry . 2011,第15期

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4. ARE AB INITIO QUANTUM CHEMISTRY METHODS ABLE TO PREDICT VIBRATIONAL STATES UP TO THE DIS-SOCIATION LIMIT FOR MULTI-ELECTRON MOLECULES CLOSE TO SPECTROSCOPIC ACCURACY? [C] . PETER G. SZALAY, FILIP HOLKA, JULIEN FREMONT, International Symposium on Molecular Spectroscopy . 2011

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5. Finite-Temperature Green's Function Methods for ab-initio Quantum Chemistry: Thermodynamics, Spectra, and Quantum Embedding [D] . Welden, Alicia Rae 2018

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6. Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model and Gas Phase Tests [O] . GEORGE A. KAMINSKI, HARRY A. STERN, B. J. BERNE, -1

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7. Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling [O] . Christian Schäfer, Michael Ruggenthaler, Angel Rubio 2018

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8. Ab initio quantum chemistry in parallel-portable tools and applications [R] . Harrison, R. J., Shepard, R., Kendall, R. A. 1991

机译：并行便携式工具和应用中的从头量子化学

Ab initio quantum chemistry in parallel-portable tools and applications.

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