Jan Grießer, Lucas Frérot, Jonas A. Oldenstaedt, Martin H. Müser, Lars Pastewka
Analytic elastic constants in molecular calculations: Finite strain, non-affine displacements, and many-body interatomic potentials
Phys. Rev. Mater.
https://arxiv.org/abs/2302.08754
Tag: Simulation Methods
Rough surface modeling
M. H. Müser and L. Nicola
Modeling the surface-topography dependence of friction, adhesion, and contact compliance
MRS Bulletin (in print).
DOI: 10.1557/s43577-022-00468-2 ([future] open access)
Local preprint
Cutting off potentials
Martin H. Müser
Improved cutoff functions for short-range potentials and the Wolf summation
Mol. Phys. 48, 1393-1401 (2022)
DOI: 10.1080/08927022.2022.2094430
Preprint: arxiv.org/abs/2204.13639
Viscous dissipation of randomly rough surfaces
Sergey Sukhomlinov and Martin H. Müser
On the viscous dissipation caused by randomly rough indenters in smooth sliding motion
Appl. Surf. Sci. Adv. 6, 100182 (2021)
DOI: 10.1016/j.apsadv.2021.100182
Preprint: http://arxiv.org/abs/2104.15056
Specific heat of polymers
Hongyu Gao, Tobias P. W. Menzel, Martin H. Müser, and Debashish Mukherji
Comparing simulated specific heat of liquid polymers and oligomers to experiments
Phys. Rev. Mat. 5, 065605 (2021)
https://doi.org/10.1103/PhysRevMaterials.5.065605
(preprint)
Modeling adhesive hysteresis
Anle Wang, Yunong Zhou, and Martin H. Müser
Modeling adhesive hysteresis
Lubricants 9, 17 (2021)
preprint submitted to Lubricants
DOI: 10.3390/lubricants9020017 (open access)
A new function for local structure characterization
Sergey V. Sukhomlinov and Martin H. Müser
A mixed radial, angular, three-body distribution function as a tool for local structure characterization: Application to single-component structures
J. Chem. Phys. 152, 07964 (2020)
DOI: 10.1063/5.0007964
accepted version, supplementary material
g3.tar (tar ball with code, readme file, and example)
GFDD
Syam P. Venugopalan, Martin H. Müser and Lucia Nicola
Green’s function molecular dynamics meets discrete dislocation plasticity
Model. Simul. Mater. Sc. Eng. 25, 065018 (2017). (submitted version)
DOI: 10.1088/1361-651X/aa7e0e
GFMD – finite height and shear
S. P. Venugopalan, Martin H. Müser and Lucia Nicola
Green’s function molecular dynamics: Including finite heights, shear, and body fields
Model. Simul. Mater. Sc. Eng. 25, 034001 (2017)
DOI: 10.1088/1361-651X/aa606b
(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).
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).
( 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)