New fitting scheme to obtain effective potential from Car-Parrinello molecular-dynamics simulations: Application to silica
نویسندگان
چکیده
منابع مشابه
Nonadiabatic Car-Parrinello molecular dynamics.
An extension of Car-Parrinello (CP) molecular dynamics for efficient treatment of electronically nonadiabatic processes is presented. The current approach couples the S1 restricted open-shell Kohn-Sham excited state to the S0 ground state using a surface hopping scheme. Efficient evaluation of the nonadiabatic couplings is achieved by exploiting the available wave function time derivatives. Sin...
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A comprehensive Car-Parrinello molecular dynamics (CP-MD) study of aqueous solutions of carbonic acid (H(2)CO(3)), bicarbonate (HCO(3)(-)), carbonate (CO(3)(2-)), and carbon dioxide (CO(2)) provides new quantitative insight into the structural and dynamic aspects of the hydrogen-bonding environments for these important aqueous species and their effects on the structure, H-bonding, and dynamical...
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This paper presents the integration of application specific interfaces in the UNICORE Grid infrastructure. UNICORE provides a seamless and secure mechanism to access distributed supercomputer resources. The widely used Car-Parrinello Molecular Dynamics (CPMD) application was selected as a first example to demonstrate the capabilities of UNICORE to scientists. Through the graphical interface, de...
متن کاملSodium migration pathways in multicomponent silicate glasses: Car-Parrinello molecular dynamics simulations.
The mechanism of sodium migration in low-silica alkali-alkaline earth silicate glasses is investigated through Car-Parrinello molecular dynamics (MD) simulations. The transport of sodium to the glass surface and its subsequent release is critical for the use of these glasses in biomedical applications. The analysis of the MD trajectory, mainly through a combination of space and time correlation...
متن کاملA Combined Car - Parrinello QM / MM Implementation For Ab Initio Molecular Dynamics Simulations of Extended Systems
We have applied the method to determine the free energy barrier of the chain termination in a Ni-diimine based ethylene polymerization catalyst, 1. In this simulation the Ni diimine core was treated at the Becke88Perdew86 DFT level while the large ortho substituted aryl rings were treated with a molecular mechanics force field (The atoms with the asterisk in structure 1 are the capping atoms). ...
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ژورنال
عنوان ژورنال: EPL (Europhysics Letters)
سال: 2008
ISSN: 0295-5075,1286-4854
DOI: 10.1209/0295-5075/82/17001