• English
    • Norsk
  • English 
    • English
    • Norsk
  • Administration
View Item 
  •   Home
  • Øvrige samlinger
  • Høstingsarkiver
  • CRIStin høstingsarkiv
  • View Item
  •   Home
  • Øvrige samlinger
  • Høstingsarkiver
  • CRIStin høstingsarkiv
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Hamiltonian and alias-free hybrid particle-field molecular dynamics

Bore, Sigbjørn Løland; Cascella, Michele
Journal article; AcceptedVersion; Peer reviewed
View/Open
Bore-HamilHPF.pdf (2.281Mb)
Year
2020
Permanent link
http://urn.nb.no/URN:NBN:no-83734

CRIStin
1839369

Metadata
Show metadata
Appears in the following Collection
  • Kjemisk institutt [842]
  • CRIStin høstingsarkiv [15853]
Original version
Journal of Chemical Physics. 2020, 153 (9):094106, DOI: https://doi.org/10.1063/5.0020733
Abstract
Hybrid particle–field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a new formulation based on filtered densities and a particle–mesh formalism that allows for Hamiltonian dynamics and alias-free force computation. This is achieved by introducing a length scale for the particle–field interactions independent of the numerical grid used to represent the density fields, enabling systematic convergence of the forces upon grid refinement. Our scheme generalizes the original particle–field molecular dynamics implementations presented in the literature, finding them as limit conditions. The accuracy of this new formulation is benchmarked by considering simple monoatomic systems described by the standard hybrid particle–field potentials. We find that by controlling the time step and grid size, conservation of energy and momenta, as well as disappearance of alias, is obtained. Increasing the particle–field interaction length scale permits the use of larger time steps and coarser grids. This promotes the use of multiple time step strategies over the quasi-instantaneous approximation, which is found to not conserve energy and momenta equally well. Finally, our investigations of the structural and dynamic properties of simple monoatomic systems show a consistent behavior between the present formulation and Gaussian core models.
 
Responsible for this website 
University of Oslo Library


Contact Us 
duo-hjelp@ub.uio.no


Privacy policy
 

 

For students / employeesSubmit master thesisAccess to restricted material

Browse

All of DUOCommunities & CollectionsBy Issue DateAuthorsTitlesThis CollectionBy Issue DateAuthorsTitles

For library staff

Login
RSS Feeds
 
Responsible for this website 
University of Oslo Library


Contact Us 
duo-hjelp@ub.uio.no


Privacy policy