Towards a possibleab initio molecular mechanics. Transferability of density matrix elements
نویسندگان
چکیده
منابع مشابه
Determination of proton transfer rate constants using Ab initio, molecular dynamics and density matrix evolution calculations.
In this work we give an overview of the methodologies required to compute the rate of proton transfer in hydrogen bonded systems in solution. Using ab initio or density functional methods we determine proton potentials of a truncated system as a function of proton-donor proton-acceptor distance as well as nonbonding parameters. By classical molecular dynamics we evaluate a swarm of proton poten...
متن کاملDetermination of Proton Transfer Rate Constants Using Ab Initio, Molecular Dynamics and Density Matrix Evolution Calculations
In this work we give an overview of the methodologies required to compute the rate of proton transfer in hydrogen bonded systems in solution Using ab initio or density functional methods we determine proton potentials of a truncated sys tem as a function of proton donor proton acceptor distance as well as nonbonding parameters By classical molecular dynamics we evaluate a swarm of proton po ten...
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We propose and implement an alternative approach to the original Car–Parrinello method where the density matrix elements ~instead of the molecular orbitals! are propagated together with the nuclear degrees of freedom. Our new approach has the advantage of leading to an O(N) computational scheme in the large system limit. Our implementation is based on atom-centered Gaussian orbitals, which are ...
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Gui Lu Long, Yi-Fan Zhou, Jia-Qi Jin, Yang Sun, Hai-Woong Lee Key Laboratory For Quantum Information and Measurements, and Department of Physics, Tsinghua University, Beijing, 100084, P R China 2 Key Laboratory for Atomic and Molecular NanoSciences, Tsinghua University, Beijing 100084, China 3 Department of Physics, University of Notre Dame, Notre Dame, IN 46556, USA Department of Physics, KAIS...
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Carbon can form numerous allotropes because of its valency. Graphene, carbon nanotubes,capped carbon nanotubes, buckyballs, and nanocones are well-known polymorphs of carbon.Remarkable mechanical properties of these carbon atoms have made them the subject of intenseresearch. Several studies have been conducted on carbon nanotubes or graphene. In the presentstudy, the molecular mechanics method ...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2007
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.21454