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


Path Integral and Related Quantum Simulations

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).



A comparative study of the centroid and ring polymer molecular dynamics

A. Perez, M. E. Tuckerman, and M. H. Müser,
A comparative study of the centroid and ring polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals,
J. Chem. Phys. 130, 184105 (2009); accepted version, DOI:10.1063/1.3126950.



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.



Many-body quantum dynamics by adiabatic path-integral molecular dynamics: Disordered Frenkel Kontorova models

F. R. Krajewski and M. H. Müser,
Many-body quantum dynamics by adiabatic path-integral molecular dynamics: Disordered Frenkel Kontorova models,
Comput. Phys. Comm. 169, 426-429 (2005). (preprint).



Quantum dynamics in the highly discrete, commensurate Frenkel Kontorova model

F. R. Krajewski and M. H. Müser,
Quantum dynamics in the highly discrete, commensurate Frenkel Kontorova model: A path-integral molecular dynamics study,
J. Chem. Phys. 122, 124711 (2005). (preprint).



Quantum creep and quantum creep transitions in 1D sine-Gordon chains

F. R. Krajewski and M. H. Müser,
Quantum creep and quantum creep transitions in 1D sine-Gordon chains,
Phys. Rev. Lett. 92, art. no. 030601 (2004); cond-mat/0305050.



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).



Comparison of two non-primitive methods for path integral simulations

F. Krajewski and M. H. Müser,
Comparison of two non-primitive methods for path integral simulations: Higher-order corrections vs. an effective propagator approach,
Phys. Rev. B 65, 174304 (2002); preprint: cond-mat/0108183.



On quantum effects at the liquid fluid transition in Helium

M. H. Müser and E. Luijten,
On quantum effects at the liquid fluid transition in Helium,
J. Chem. Phys. 116, 1621-1628 (2002); cond-mat/0105283.



Elastic constants of quantum solids by path integral simulations

P. Schöffel and M. H. Müser,
Elastic constants of quantum solids by path integral simulations,
Phys. Rev. B 63, 224108 (2001); cond-mat/0009379 .



Material properties of quartz below the Debye temperature

M. H. Müser,
Material properties of quartz below the Debye temperature:
A path-integral molecular dynamics study,

J. Chem. Physics 114, 6364 (2001); cond-mat/0011137.



Path integral Monte Carlo simulation of silicates

Chr. Rickwardt, P. Nielaba, M. H. Müser, and K. Binder,
Path integral Monte Carlo simulation of silicates,
Phys. Rev. B 63, 045204 (2001); cond-mat/0010315.



Second-order reentrant phase transition in the quantum anisotropic planar rotor model

B. Hetenyi, M. H. Müser, and B. J. Berne,
Second-order reentrant phase transition in the quantum anisotropic planar rotor model,
Phys. Rev. Lett. 83, 4606 (1999).



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).



Orientational quantum melting and reentrance of linear rotors pinned onto surfaces

M. H. Müser and J. Ankerhold,
Orientational quantum melting and reentrance of linear rotors pinned onto surfaces,
Europhys. Lett. 44, 216 (1998).



Zero-temperature phase transitions in molecular solids by diffusion Monte Carlo

M. H. Müser,
Zero-temperature phase transitions in molecular solids by diffusion Monte Carlo,
in Computer Simulation Studies in Condensed Matter Physics XI
Eds. D. P. Landau, K. K. Mon, and H. B. Schüttler (Springer Verlag, Berlin, 1998).



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 method for rotational degrees of freedom

M. H. Müser,
The path-integral Monte Carlo method for rotational degrees of freedom,
in Computer Simulation Studies in Condensed Matter Physics IX
Eds. D.P. Landau, K.K. Mon, and H.B. Schüttler (Springer Verlag, Berlin, 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).



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)



Path-integral Monte Carlo of crystalline Lennard-Jones systems

M. H. Müser, P. Nielaba, and K. Binder,
Path-integral Monte Carlo of crystalline Lennard-Jones systems,
Phys. Rev. B 51, 2723 (1995).



Low-temperature anharmonic lattice deformations near rotator impurities

M. H. Müser, W. Helbing, P. Nielaba, and K. Binder,
Low-temperature anharmonic lattice deformations near rotator impurities: A quantum Monte Carlo approach,
Phys. Rev. E 49, 3956 (1994).