Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator
- Tang-Qing Yu
- José Alejandre
- et al.
- 2010
- Chemical Physics
Publications
17 results for Mark E. Tuckerman
Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer
- Eric Bohm
- Abhinav Bhatele
- et al.
- 2008
- IBM J. Res. Dev
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal-isobaric ensemble
- Mark E. Tuckerman
- José Alejandre
- et al.
- 2006
- Journal of Physics A: Mathematical and General
Efficient evaluation of nonlocal pseudopotentials via euler exponential spline interpolation
- Hee-Seung Lee
- Mark E. Tuckerman
- et al.
- 2005
- ChemPhysChem
Long range interactions on wires: A reciprocal space based formalism
- Peter Mináry
- Joseph A. Morrone
- et al.
- 2004
- Journal of Chemical Physics
Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers
- Ramkumar V. Vadali
- Yan Shi
- et al.
- 2004
- Journal of Computational Chemistry
Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics
- Peter Minary
- Glenn J. Martyna
- et al.
- 2003
- Journal of Chemical Physics
Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics
- Peter Minary
- Glenn J. Martyna
- et al.
- 2003
- Journal of Chemical Physics
A new reciprocal space based treatment of long range interactions on surfaces
- Peter Mináry
- Mark E. Tuckerman
- et al.
- 2002
- Journal of Chemical Physics
Integrating the Car-Parrinello equations. III. Techniques for ultrasoft pseudopotentials
- Jürg Hutter
- Mark Tuckerman
- et al.
- 1995
- The Journal of Chemical Physics