EXTREME-SCALE QUANTUM SIMULATIONS

• Each student is required to lead the discussion of one of the reading materials in a class:
  • Density functional theory (DFT): P. Hohenberg & W. Kohn, Phys. Rev. 136, B864 ('64); W. Kohn & L. J. Sham, Phys. Rev. 140, A1133 ('65)
  • Exchange-correlation (XC) functional: J. P. Perdew et al., Phys. Rev. Lett. 77, 3865 ('96); J. Sun et al., Phys. Rev. Lett. 115, 036402 ('15)
  • Pseudopotential: N. Troulier & J. L. Martins, Phys. Rev. B 43, 1993 ('91)
  • Projector augmented wave (PAW): P. E. Blochl, Phys. Rev. B 50, 17953 ('94)
  • Plane-wave (PW) basis: J. Ihm et al., J. Phys. C, 12, 4409 ('79)
  • Multigrids: E. I. Briggs et al., Phys. Rev. B, 54, 14362 ('96)
  • Divide-&-conquer DFT: W. Yang, Phys. Rev. Lett. 66, 1438 ('91)
  • Time-dependent (TD) DFT: E. Runge & E. K. U. Gross, Phys. Rev. Lett. 52, 997 ('84)
  • Linear-response (LR) TDDFT: M. E. Casida, in Recent Advances in Density Functional Methods (Part I), ed. D. P. Chong (World Scientific, Singapore, '95), pp. 155–192
  • Hybrid exact-exchange LR-TDDFT: Y. Tawada et al., J. Chem. Phys. 120, 8425 ('04)
  • Surface hopping: J. C. Tully, J. Chem. Phys. 93, 997 ('90)
  • Nonadiabatic (NA) quantum molecular dynamics (QMD): W. R. Duncan et al., J. Am. Chem. Soc. 129, 8528 ('07)
  • Metascalable divide-conquer-recombine (DCR) DFT: F. Shimojo et al., J. Chem. Phys. 140, 18A529 ('14)
• The reading materials are found in Google drive.