Profile
International Journal of Earth & Environmental Sciences Volume 2 (2017), Article ID 2:IJEES-133, 3 pages
https://doi.org/10.15344/2456-351X/2017/133
Mini Review
On the Use of GPUs in Density Functional Theory Atomistic Simulations: A Case of Acceleration Success

Laura Escorihuela1 and Benjamí Martorell1,2*

1Departament d’Enginyeria Química, Universitat Rovira i Virgili, Av. Països Catalans, 26, 43007, Tarragona, Catalonia, Spain
2Deregallera LTD, Dpt. Materials Science, De Clare Court, Pontigwindy Industrial State, Caerphilly, CF83 3HU, Wales, United Kingdom
Dr. Benjamí Martorell, Departament d’Enginyeria Química, Universitat Rovira i Virgili, Av. Països Catalans, 26, 43007, Tarragona, Catalonia, Spain; E-mail: benjami.martorell@urv.cat
20 March 2017; 20 July 2017; 22 July 2017
Escorihuela L, Martorell B (2017) On the Use of GPUs in Density Functional Theory Atomistic Simulations: A Case of Acceleration Success. Int J Earth Environ Sci 2: 133. doi: https://doi.org/10.15344/2456-351X/2017/133

References

  1. Martorell B, Vocadlo L, Brodholt J, Wood IG (2013) Strong pre-melting effect in the elastic properties of hcp-Fe at inner-core conditions. Science 342: 466-468. View
  2. Martorell B, Vocadlo L, Brodholt J, Wood IG (2016) The elastic properties of hcp-Fe1-xSix at Earth's inner-core conditions.Earth Planet Scie Let 451: 89-96. View
  3. Brodholt J, Vocadlo L (2006) Applications of Density Functional Theory in th Geosciences. MRS Bulletin 31: 675-680. View
  4. Nimmo F, Alfè D (2002) Properties and Evolution of the Earth’s core and Geodynamo. In: Sammonds PR, Thompson JMT (Ed) Advances in Earth Science: From Earthquakes to Global Warming, Imperial College Press, Singapore, pp. 167-211. View
  5. Martorell B, Kremleva A, Krüger S, Rösch N (2010) Density funcional study of uranyl adsoprtion on the solvated (001) surface of kaolinite. J Phys Chem C 114: 13287-13294. View
  6. Kremleva A, Martorell B, Krüger S, Rösch N (2012) Uranyl adsorption on solvated edge surfaces of pyrophillite. A DFT model study. Phys Chem Chem Phys 14: 5815-5823. View
  7. Cheng W, Ding C, Wu Q, Wang X, Sun Y, et al. (2017) Mutual effect of U(VI) and Sr(II) on graphene oxides: evidence from EXAFS and theoretical calculations. Environ Sci Nano 4: 1124-1131. View
  8. Perdew JP, Ruzsinszky A (2010) Fourteen easy lessons in density funcional theory. Int J Quantum Chem 110: 2801-2807. View
  9. www.archer.ac.uk/status/codes View
  10. Andrade X, Aspuru-Guzik AA (2013) Real-space density functional theory on graphycal processing units: computational Approach and Comparison to Gaussian Basis Set Methods. J Chem Theory Comput 9: 4360-4373. View
  11. Maintz S, Eck B, Dronskowski R (2011) Speeding up plane-wave electronic-structure calculations using graphics-processing units. Comput Phys Commun 182: 1421-1427. View
  12. Gosswami BM Msc Thesis (2011) Implementing Density Functional Theory (DFT) Methods on Many-core GPGPU Accelerators. Institute of Computer Engineering and Computer Architecture. University of Stuttgart. View
  13. Jia W, Fu J, Cao Z, Wang L, Chi X, Gao W, et al. (2013) Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines. J Comput Phys 251: 102-115. View
  14. Wang L, Jia W, Chi X, Wu Y, Gao W, et al. (2011) Large scale plane wave pseudopotential density functional theory calculations on GPU clusters. Proceedings of 2011 International Conference for High Perfomance Computating, Networking, Storage and Analysis, 71. View
  15. Hutchinson M, Widom M (2012) VASP on a GPU: Applicaiton to exactexchange calculations of the stability of elemental boron. Comput Phys Commun 183: 1422-1426. View
  16. Hacene M, Anciaux-Sedrakian A, Rozanska X, Klahr D, Guignon T, et al. (2012) Accelerating VASP electronic structure Calculations using grpahic processing units. J Comput Chem 33: 2581-2589. View
  17. Nitsche MA, Ferreria M, Mocskos EE, González Lebrero MC (2014) GPU accelerated implementation of density functional theory for hybrid QM/MM simulations. J Chem Theory Comput 10: 959-967. View