Oct 7, 2004 · The Journal of Computational Chemistry publishes advances in theory, methodology and applications in all aspects of computational chemistry.

A novel scalable parallelization strategy for Car-Parrinello molecular dynamics is developed using the concept of processor virtualization.

Scalable Fine-Grained Parallelization of. Plane-Wave–Based Ab Initio Molecular Dynamics for. Large Supercomputers. RAMKUMAR V. VADALI,1 YAN SHI,1 SAMEER KUMAR ...

The use of such forces as input to Newton's equations of motion forms the basis of the ab initio molecular dynamics method, which is able to treat the dynamics ...

Bibliographic details on Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.

Scalable Fine-Grained Parallelization of Plane-Wave-Based ab initio Molecular Dynamics for Large Supercomputers [Journal of Computational Chemistry 2004].

“Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.” J. Comp Chem, 25, no. 16, 2006–2022, (2004) ...

The Car–Parrinello ab initio molecular dynamics (CPAIMD) method is widely used to study small systems containing on the order of 10 to 10³ atoms.

Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers. Ramkumar V. Vadali; Yan Shi; et al. 2004 ...

This paper showcases the diverse functionalities as well as scalability of OpenAtom via performance case studies, with focus on the recent additions and ...