Fast method for quantum mechanical molecular dynamics
نویسندگان
چکیده
منابع مشابه
Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation.
A new approach for performing Particle Mesh Ewald in ab initio quantum mechanical/molecular mechanical (QM/MM) simulations with extended atomic orbital basis sets is presented. The new approach, the Ambient-Potential Composite Ewald (CEw) method, does not perform the QM/MM interaction with Mulliken charges nor electrostatically fit charges. Instead the nuclei and electron density interact direc...
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̈ 1, 2 ́ 3 GYORGY G. FERENCZY, GABOR I. CSONKA, ́ ́ ́ 4 ́ ́ ́ 5 GABOR NARAY-SZABO, JANOS G. ANGYAN 1 Chemical Works of Gedeon Richter Ltd., P.O. Box 27, H-1475 Budapest, Hungary 2 Department of Chemical Information Technology, Technical University of Budapest, Szent Gellert ter ́ ́ 4, H-1111 Budapest, Hungary 3 Department of Inorganic Chemistry, Technical University of Budapest, H-1521 Budapest, Hungary ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2012
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.86.174308