081202-计算机软件与理论
085400-电子信息

高性能计算（量子）化学
机器学习辅助的高性能计算技术
复杂电子结构问题计算求解

2008-09--2013-07   南京大学   理学博士
2004-09--2008-07   西安石油大学   本科

   

2020-12~现在, 中国科学院计算机网络信息中心, 副研究员
2016-12~2020-12,中国科学院计算机网络信息中心, 助理研究员
2013-10~2016-07,瑞士苏黎世联邦理工学院, 博士后/助理研究员

   

（1） Machine-learning assisted scheduling optimization and its application in quantum chemical calculations, JOURNAL OF COMPUTATIONAL CHEMISTRY, 2023, 通讯作者
（2） 基于“AI+HPC”的第一原理计算时间预测及其在社区平台中的应用, "AI+HPC"-based Time Prediction for the First Principle Calculations and Its Applications in Biomed Community, 计算机科学, 2022, 第 4 作者
（3） Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics, ACS OMEGA, 2021, 通讯作者
（4） 第一性原理软件北京原子技术模拟工具包的重构进展, Progress of refactoring first principle package of Beijing Simulation Tool for Atom TEchnology, 物理学报, 2020, 第 1 作者
（5） Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 通讯作者
（6） Multi-reference Epstein-Nesbet perturbation theory with density matrix renormalization group reference wavefunction, ELECTRONIC STRUCTURE, 2020, 通讯作者
（7） GridMol2.0: Implementation and application of linear-scale quantum mechanics methods and molecular visualization, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2020, 第 2 作者
（8） Portably parallel construction of aconfiguration-interactionwave function from a matrix-product state using theCharm plus plus framework, JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 通讯作者
（9） Elucidating the multi-configurational character of the firefly dioxetanone anion and its prototypes in the biradical region using full valence active spaces, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 通讯作者
（10） Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations (vol 16, pg 4912, 2020), JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 通讯作者
（11） OpenMolcas: From Source Code to Insight, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 第 33 作者
（12） Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 第 2 作者
（13） Externally-Contracted Multi-Reference Configuration Interaction Method Using a DMRG Reference Wave Function, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 第 2 作者
（14） 异构计算量子化学软件的研发恰逢其时, The development of heterogeneous computational quantum chemistry software meets the time, 中国科学基金, 2018, 第 2 作者
（15） Optimizing Two-Electron Repulsion Integral Calculation on Knights Landing Architecture, HPC ASIA'18: PROCEEDINGS OF WORKSHOPS OF HPC ASIA, 2018, 第 3 作者
（16） Efficient reconstruction of cas-ci-type wave functions for a dmrg state using quantum information theory and a genetic algorithm, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 通讯作者
（17） Multiconfigurational Effects in Theoretical Resonance Raman Spectra, CHEMPHYSCHEM, 2017, 第 1 作者
（18） Second-Order Self-Consistent-Field Density-Matrix Renormalization Group, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 通讯作者
（19） Density-matrix renormalization group algorithm with multi-level active space, JOURNAL OF CHEMICAL PHYSICS, 2015, 通讯作者
（20） Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment, JOURNAL OF CHEMICAL PHYSICS, 2015, 第 5 作者
（21） Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations, JOURNAL OF CHEMICAL PHYSICS, 2013, 第 1 作者
（22） Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method, JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 第 1 作者
（23） Solvent effect on electronic absorption, fluorescence, and phosphorescence of acetone in water: Revisited by quantum mechanics/molecular mechanics (QM/MM) simulations, JOURNALOFCHEMICALPHYSICS, 2013, 第 2 作者
（24） A new fragment-based approach for calculating electronic excitation energies of large systems, JOURNAL OF CHEMICAL PHYSICS, 2012, 通讯作者
（25） Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: A sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation, JOURNAL OF CHEMICAL PHYSICS, 2012, 第 2 作者

   

（ 1 ） 针对密度矩阵重正化群及其衍生方法的高性能计算程序开发研究, 负责人, 国家任务, 2022-01--2025-12
（ 2 ） 态平均密度矩阵重整化群的激发态能量梯度计算研究, 负责人, 国家任务, 2018-01--2020-12
（ 3 ） 面向智能分子动力学应用的数据共享平台与示范性公共开放数据集, 参与, 中国科学院计划, 2022-01--2023-12
（ 4 ） 第一性原理计算模拟软件, 负责人, 中国科学院计划, 2017-05--2020-12
（ 5 ） 高性能应用服务化计量计费模型与交易系统, 负责人, 国家任务, 2018-05--2021-06

（1）QC calculations with ML-assisted scheduling optimization & DMRG/DMRG-SCF and its usage with parallel acceleration   第10届 亚洲-太平洋理论与计算化学会议   2023-02-21
（2）ML-assisted scheduling optimization and parallel DMRG-ecMRCI   2022年，国际高性能与计算化学会议   2022-07-13
（3）基于“AI+HPC”的机时预测及低标度量子化学计算   第16届全国计算(机)化学学术会议   2021-10-19
（4）Progress of low-scaling excited-state calculations by the virtue of AI@HPC   2020-12-04