tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Added a note about mic and pbc in the documentation of pimdb.

Browse Source
This commit is contained in:
Ofir Blumer
2025-02-10 17:21:06 +02:00
parent 63b5e46bf0
commit 54790d6095
1 changed files with 6 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
doc/src/fix_pimdb.rst
View File

@ -103,6 +103,8 @@ This potential does not include all :math:`N!` permutations, but samples the sam
the potential is the one developed by Feldman and Hirshberg, which scales like :math:`N^2+PN` :ref:`(Feldman) <Feldman>`.
The forces are calculated as weighted averages over the representative permutations,
through an algorithm that scales the same as the one for the potential calculation, :math:`N^2+PN` :ref:`(Feldman) <Feldman>`.
The algorithm employs the minimum image convention to approximate the bosonic periodic boundary conditions.
An elaborate discussion of the validity of the approximation is available in :ref:`(Higer) <HigerFeldman>`.
Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
@ -177,6 +179,10 @@ temp = 298.15, thermostat = PILE_L, tau = 1.0, fixcom = yes, esynch = yes, and l
**(Feldman)** Y. M. Y. Feldman and B. Hirshberg, “Quadratic scaling bosonic path integral molecular dynamics,” J. Chem. Phys. 159, 154107 (2023)
.. _HigerFeldman:
**(Higer)** J. Higer, Y. M. Y. Feldman, and B. Hirshberg, “Periodic Boundary Conditions for Bosonic Path Integral Molecular Dynamics,” arXiv:2501.17618 (2025)
.. _HermanBB:
**(Herman)** M. F. Herman, E. J. Bruskin, B. J. Berne, J Chem Phys, 76, 5150 (1982).