Reduced-density-matrix mechanics: with application to many-electron atoms and molecules AJ Coleman, M Rosina, DA Mazziotti, RM Erdahl, BJ Braams, JK Percus, ... John Wiley & Sons, Inc. 134, 1-9, 2007 | 344 | 2007 |

The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions Z Zhao, BJ Braams, M Fukuda, ML Overton, JK Percus The Journal of chemical physics 120 (5), 2095-2104, 2004 | 289 | 2004 |

Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver M Nakata, BJ Braams, K Fujisawa, M Fukuda, JK Percus, M Yamashita, ... The Journal of chemical physics 128 (16), 2008 | 104 | 2008 |

Large-scale semidefinite programs in electronic structure calculation M Fukuda, BJ Braams, M Nakata, ML Overton, JK Percus, M Yamashita, ... Mathematical programming 109, 553-580, 2007 | 96 | 2007 |

Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations LW Wang, Z Zhao, J Meza Physical Review B—Condensed Matter and Materials Physics 77 (16), 165113, 2008 | 84 | 2008 |

Using pattern search methods for surface structure determination of nanomaterials Z Zhao, JC Meza, M Van Hove Journal of Physics: Condensed Matter 18 (39), 8693, 2006 | 58 | 2006 |

Performance tuning of scientific applications DH Bailey, RF Lucas, S Williams CRC Press, 2010 | 51 | 2010 |

A divide-and-conquer linear scaling three-dimensional fragment method for large scale electronic structure calculations Z Zhao, J Meza, LW Wang Journal of Physics: Condensed Matter 20 (29), 294203, 2008 | 44 | 2008 |

Linearly scaling 3D fragment method for large-scale electronic structure calculations LW Wang, B Lee, H Shan, Z Zhao, J Meza, E Strohmaier, DH Bailey SC'08: Proceedings of the 2008 ACM/IEEE Conference on Supercomputing, 1-10, 2008 | 30 | 2008 |

A novel multi-level integrated roofline model approach for performance characterization T Koskela, Z Matveev, C Yang, A Adedoyin, R Belenov, P Thierry, Z Zhao, ... High Performance Computing: 33rd International Conference, ISC High …, 2018 | 22 | 2018 |

Preparing NERSC users for Cori, a Cray XC40 system with Intel many integrated cores Y He, B Cook, J Deslippe, B Friesen, R Gerber, R Hartman‐Baker, ... Concurrency and Computation: Practice and Experience 30 (1), e4291, 2018 | 21 | 2018 |

Motif-based Hessian matrix for *ab initio* geometry optimization of nanostructuresZ Zhao, LW Wang, J Meza Physical Review B—Condensed Matter and Materials Physics 73 (19), 193309, 2006 | 18 | 2006 |

OpenMP in VASP: Threading and SIMD F Wende, M Marsman, J Kim, F Vasilev, Z Zhao, T Steinke International Journal of Quantum Chemistry 119 (12), e25851, 2019 | 17 | 2019 |

NERSC workload analysis on Hopper K Antypas, B Austin, T Butler, R Gerber, C Whitney, N Wright, WS Yang, ... Lawrence Berkeley National Laboratory Technical Report 6804, 15, 2013 | 14 | 2013 |

Estimating the performance impact of the MCDRAM on KNL using dual-socket Ivy Bridge nodes on Cray XC30 Z Zhao, M Marsman Proceedings of the Cray User Group—2016, 2016 | 13 | 2016 |

Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N-representability conditions M Nakata, BJ Braams, M Fukuda, JK Percus, M Yamashita, Z Zhao The Journal of chemical physics 125 (24), 2006 | 13 | 2006 |

Performance of hybrid MPI/OpenMP VASP on Cray XC40 based on Intel Knights landing many integrated core architecture Z Zhao, M Marsman, F Wende, J Kim CUG Proceedings, 2017 | 11 | 2017 |

The reduced density matrix method for electronic structure calculations: Application of semidefinite programming to *N*-fermion systemsZ Zhao New York University, 2005 | 10 | 2005 |

Nersc-10 workload analysis B Austin, W Bhimji, C Daley, T Davis, S Farrell, R Gerber, H He, K Konate, ... Presentation slides, 2020 | 9 | 2020 |

Porting VASP from MPI to MPI+ OpenMP [SIMD] Optimization Strategies, Insights and Feature Proposals F Wende, M Marsman, Z Zhao, J Kim Scaling OpenMP for Exascale Performance and Portability: 13th International …, 2017 | 9 | 2017 |