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
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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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
Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water
- Mark Tuckerman
- Kari Laasonen
- et al.
- 1995
- Journal of Physical Chemistry