TY - JOUR

T1 - Accurate simulations of metals at the mesoscale

T2 - Explicit treatment of 1 million atoms with quantum mechanics

AU - Hung, Linda

AU - Carter, Emily A.

N1 - Funding Information:
We thank Dr. Gregory Ho, Dr. Vincent Lignères, and Chen Huang for helpful discussions on OFDFT, and Dennis McRitchie of the Office of Information Technology at Princeton University for providing a patch for the F ortran implementation of FFTW2 with MPI. We are grateful for support from the NSF (E.A.C.) and NDSEG (L.H.), as well as to Princeton University for use of the TIGRESS computational facility.

PY - 2009/6/25

Y1 - 2009/6/25

N2 - We present a fully linear scaling (at most O(N · log(N))) and parallel algorithm for orbital-free density functional theory (OFDFT), for the first time exhibiting linear scaling in all terms (electronic and ionic). OFDFT solves directly for the electron density; consequently, the electron kinetic energy is determined using density functionals, which must be nonlocal to provide sufficient accuracy. The systematic elimination of bottlenecks within OFDFT renders the entire algorithm quasilinear scaling for all system sizes (no crossover point). Now an unprecedented number of atoms (∼1 million) can be treated explicitly quantum mechanically within OFDFT with a modest number of processors, opening up the door to treatment of ever more complex features in materials (precipitates, dislocations, etc.) without introducing empirical assumptions.

AB - We present a fully linear scaling (at most O(N · log(N))) and parallel algorithm for orbital-free density functional theory (OFDFT), for the first time exhibiting linear scaling in all terms (electronic and ionic). OFDFT solves directly for the electron density; consequently, the electron kinetic energy is determined using density functionals, which must be nonlocal to provide sufficient accuracy. The systematic elimination of bottlenecks within OFDFT renders the entire algorithm quasilinear scaling for all system sizes (no crossover point). Now an unprecedented number of atoms (∼1 million) can be treated explicitly quantum mechanically within OFDFT with a modest number of processors, opening up the door to treatment of ever more complex features in materials (precipitates, dislocations, etc.) without introducing empirical assumptions.

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U2 - 10.1016/j.cplett.2009.04.059

DO - 10.1016/j.cplett.2009.04.059

M3 - Article

AN - SCOPUS:67649258774

SN - 0009-2614

VL - 475

SP - 163

EP - 170

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -