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  4. A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations
 
research article

A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations

Laio, Alessandro
•
VandeVondele, Joost
•
Rothlisberger, Ursula  
2002
The Journal of Chemical Physics

We present a fully Hamiltonian and computationally efficient scheme to include the electrostatic effects due to the classical environment in a Car-Parrinello mixed quantum mechanics/mol. mechanics (QM/MM) method. The polarization due to the MM atoms close to the quantum system is described by a Coulombic potential modified at short range. The functional form of this potential has to be chosen carefully in order to obtain the correct interaction properties and to prevent an unphys. escape of the electronic d. to the MM atoms (the so-called spill-out effect). The interaction between the QM system and the more distant MM atoms is modeled by a Hamiltonian term explicitly coupling the multipole moments of the quantum charge distribution with the classical point charges. Our approach remedies some of the well known deficiencies of current electrostatic coupling schemes in QM/MM methods, allowing mol. dynamics simulations of mixed systems within a fully consistent and energy conserving approach. [on SciFinder (R)]

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Type
research article
DOI
10.1063/1.1462041
Author(s)
Laio, Alessandro
VandeVondele, Joost
Rothlisberger, Ursula  
Date Issued

2002

Published in
The Journal of Chemical Physics
Volume

116

Issue

16

Start page

6941

End page

6947

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
February 27, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/226177
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