General Lab Information

Computational Science Laboratory Projects

Quantum Espresso GPU Code Development

Quantum ESPRESSO (QE) [1] is an open source plane-wave pseudopotential ab initio electronic structure code, widely used in the condensed matter and materials science communities. Current GPU code implementation is limited to ground state properties in the PW module [2], and there are growing needs for GPU-accelerated codes for response properties in the Phonon module, which are computationally more costly than ground state properties. A GPU-accelerated Phonon module will benefit broad QE users with interest in the fundamental physical properties of phonons, response functions, and spectral properties. In collaboration with lead the QE GPU developer Dr. Filippo Spiga, the goal of this project is to develop GPU codes to accelerate the response function calculations in QE.


  1. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J.Phys.:Condens.Matter, 21, 395502 (2009) .
  2. Filippo Spiga, and Ivan Girotto. "phiGEMM: a CPU-GPU library for porting Quantum ESPRESSO on hybrid systems." Parallel, Distributed and Network-Based Processing (PDP), 2012 20th Euromicro International Conference on. IEEE, 2012.