Campus C 6.3
Saarbrücken D-66123
Tel: +49 681 302 57453
Fax: +49 681 302 57454


Simulation Methods

GFDD

Syam P. Venugopalan, Martin H. Müser and Lucia Nicola
Green’s function molecular dynamics meets discrete dislocation plasticity
Model. Simul. Mater. Sc. Eng. (submitted). (submitted version)



GFMD – finite height and shear

S. P. Venugopalan, Martin H. Müser and Lucia Nicola
Green’s function molecular dynamics: Including fi nite heights, shear, and body fields
Model. Simul. Mater. Sc. Eng. (accepted).

(accepted version)



Determination of bond lengths

S. V. Sukhomlinov and M. H. Müser,
Determination of accurate, mean bond lengths from radial distribution functions
J. Chem. Phys. 146, 024506 (2017).

DOI: 10.1063/1.4973804.
accepted version



High-order Gaussian chain simulations

Martin H. Müser and Marcus Müller,
High-order sampling schemes for path integrals and Gaussian chain simulations of polymers,
J. Chem. Phys. 142, 174105 (2015)
DOI: 10.1063/1.4919311
(submitted version).



Atomistic battery discharge simulations

W. B. Dapp and M. H. Müser,
Redox reactions with empirical potentials: Atomistic battery discharge simulations,
J. Chem. Phys. 139, 064106 (2013); (accepted version).

DOI: 10.1063/1.4817772, arXiv: http://arxiv.org/abs/1308.3424



Simulating contact electrification

W. Dapp and M. H. Müser,
Towards time-dependent, non-equilibrium charge-transfer force fields,
Eur. Phys. J. B 86, 337 (2013); (accepted version).
DOI: 10.1140/epjb/e2013-40047-x



Dielectric properties of solids in the regular and split-charge equilibration formalisms

R. A. Nistor and M. H. Müser,
Dielectric properties of solids in the regular and split-charge equilibration formalisms,
Phys. Rev. B 79 104303 (2009); submitted version.
DOI information: 10.1103/PhysRevB.79.104303.



A norm-conserving diffusion Monte Carlo method and diagrammatic expansion of interacting Drude oscillators

A. Jones, A. Thomas, J. Crain, M. H. Müser, and G. J. Martyna,
A norm-conserving diffusion Monte Carlo method and diagrammatic expansion of interacting Drude oscillators: Application to solid xenon,
Phys. Rev. B 79, 144119 (2009); submitted version.
DOI information: 10.1103/PhysRevB.79.144119.



Implementation of Green’s function molecular dynamics: an extension to LAMMPS

L. T. Kong, G. Bartels, C. Campana, C. Denniston, and M. H. Müser,
Implementation of Green’s function molecular dynamics: an extension to LAMMPS,
Comput. Phys. Comm. 180, 1004-1010 (2009); ( submitted version),
DOI information: 10.1016/j.cpc.2008.12.035.



Elucidating the contact mechanics of aluminum silicon surfaces with Green’s function molecular dynamics

C. Campana, M. H. Müser, C. Denniston, Y. Qi, and T. A. Perry,
Elucidating the contact mechanics of aluminum silicon surfaces with Green’s function molecular dynamics,
J. Appl. Phys. 102, 113511 (2007) accepted version.



A generalization of the charge equilibration method for non-metallic materials

R. A. Nistor, J. G. Polihronov, M. H. Müser, and N. J. Mosey,
A generalization of the charge equilibration method for non-metallic materials,
J. Chem. Phys. 125, 094108 (2006). (accepted version); (auxiliary electronic material).



Practical Green’s function approach to the simulation of elastic, semi-infinite solids

C. Campana and M. H. Müser,
Practical Green’s function approach to the simulation of elastic, semi-infinite solids,
Phys. Rev. B 74, 075420 (2006) (accepted version).
selected for VJ Nanoscale Sci. & Technol., Vol. 14, Issue 10, 2006.



Piezoelectric coefficients by molecular dynamics simulations in the constant stress ensemble: A case study of quartz

D. Herzbach and M. H. Müser,
Piezoelectric coefficients by molecular dynamics simulations in the constant stress ensemble: A case study of quartz,
Comput. Phys. Comm. 174 , 17-23 (2006).
(original article and web-article from CPC, preprint.)



Atomistic computer simulations of friction between solids

M. H. Müser and M. O. Robbins,
Atomistic computer simulations of friction between solids,
in Nanotechnology Handbook , pp. 717-738
Ed. B. Bhushan (Springer, Berlin, 2004).



On new efficient algorithms for PIMC and PIMD

M. H. Müser,
On new efficient algorithms for PIMC and PIMD,
Comput. Phys. Comm. 147, 83-86 (2002).



Path-integral simulations for rotors: Theory and applications

D. Marx and M. H. Müser,
Path-integral simulations for rotors: Theory and applications,
invited review article in J. Phys.: Condens. Matter 11, R117-R155 (1999).



Circumventing the pathological behavior of path-integral Monte Carlo for systems with Coulomb potentials

M. H. Müser and B. J. Berne,
Circumventing the pathological behavior of path-integral Monte Carlo for systems with Coulomb potentials,
J. Chem. Phys. 107, 571 (1997).



The path-integral Monte Carlo of rigid linear molecules in three dimensions

M. H. Müser,
The path-integral Monte Carlo of rigid linear molecules in three dimensions,
Molecular Simulation 17, 131 (1996). (preprint)



The path-integral Monte Carlo scheme for rigid tops

M. H. Müser and B. J. Berne,
The path-integral Monte Carlo scheme for rigid tops: Application to quantum rotator phase transition in solid methane,
Phys. Rev. Lett. 77, 2638 (1996).



Two-dimensional motion as a multichannel reaction by computer simulation

M. H. Müser and G. Ciccotti,
Two-dimensional motion as a multichannel reaction by computer simulation,
J. Chem. Phys. 51, 4273 (1995).