Molecular dynamics of polarizable models

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023317" target="_blank" >RIV/60461373:22340/10:00023317 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Molecular dynamics of polarizable models
Original language description
In the theoretical part of my contribution I will introduce the Always Stable Predictor-Corrector (ASPC) method. It is suitable for integrating the equations of motion with a right-hand side containing an implicit equation of a self-consistent field (SCF) type, like calculation of induced dipoles. The method combines two principles: stability (errors decay while propagating to next steps) and time reversibility of a sufficiently high order (energy conservation). The method is locally of second order. Itcontains one mixing (damping) parameter which can be chosen so that the method is always stable for a converging SCF or optimized to convergence properties of given system. Higher-order but only partially stable schemes are also discussed. The ASPC method can be written both in a history form and Gear notation. The ASPC method is tested using polarizable water and compared with the full iteration method with a predictor an the extended Lagrangian (Car-Parrinello-like) method. Accuracy a
Czech name
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Czech description
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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