B. Sadigh, D. Aberg, F. Zhou, L. H. Yang, R. Q. Hood and J. E. Pask
A planewave pseudopotential (PP) code that can perform ab-initio quantum-molecular-dynamics (QMD) simulations as well as static structural optimization has been developed and implemented on LLNL ASC platforms and Linux clusters. The most recent development is the implementation of a hybrid method that is to target the next generation petascale massively parallel platforms such as BG/P machine (Figure 1). This code allows for the calculation of density-functional-theory total energies, forces and stresses with an algorithm based on the pre-conditioned conjugate-gradient method and uses a planewave basis set and norm-conserving pseudopotentials[1]. One advantage of our PP code is that it has been shown to have an accuracy close to the all-electron FP-LMTO and LAPW methods for many applications[2], and yet is still fast enough to treat hundreds of atoms. The portability and accuracy of this code make it a desirable first-principles simulation tool in the study of complex molecular, liquid, and solid-state systems. Applications for this P3MD code include the calculation of free energies, search for structural minima, and ab-initio QMD simulation of quantum liquids in compressed and expanded systems[3].
References
- L. H. Yang, Advanced Quantum-level Materials Design, in Industrial Strength Parallel Computing, edited by A. Koniges, (Morgan Kaufmann, San Francisco, 2000), p. 297.
- "Large Scale Quantum Mechanical Simulations of High-Z Metals ", Lin H. Yang, R. Q. Hood, J.E. Pask, J.E. Klepeis, J. Comput. Aided Mater. Des. 14, 337 (2007).
Maintained by metals-alloys-web [at] llnl.gov (Lorin X. Benedict)