索兵兵，男，西北大学现代物理研究所，教授，博士生导师，陕西省中青年科技创新领军人才。1999年本科毕业于西北大学物理系;2003年毕业于西北大学现代物理研究所，获博士学位。2005年7月到2006年12月，赴美国加州州立大学东湾分校数学与计算机科学系访学。2007年6月，进入西北大学现代物理研究所工作。主要从事电子相关理论，原子、分子光谱及其激发态动力学，高性能计算在量子化学中的应用等研究。研究成果获2017陕西省科学技术一等奖，2015年陕西省高等学校科技进步一等奖。近年来主持和参与国家自然科学基金项目6项，科技部863项目和重大研究计划项目各1项。在J. Phy. Chem. Lett, J. Chem. Phy., Phys. Chem. Chem. Phy.，J. Phys. Chem. A等本领域SCI期刊发表论文50余篇。

本课题组特别关注电子结构理论与算法，高性能电子结构软件研发等工作。致力于将基础理论研究成果转化为科学计算软件，利用自主开发的量子化学软件研究分子激发态，光谱与动力学等。课题组学生应具备良好的物理学功底和自学能力，对算法研究和编写计算机软件感兴趣。

课题组的主要研究工作有：

1. 电子相关理论方法和算法，包括密度泛函算法，高精度的电子相关计算方法如多参考态组态相互作用、微扰理论等，开发量子化学计算软件BDF(Beijing Density Functional Package)和多参考态电子结构软件Xi'an-CI；

2. 高性能计算在量子化学中的应用，包括CPU-GPU异构的电子结构算法与软件，大规模并行的DFT/TDDFT算法及软件；

3. 原子、分子光谱及其激发态动力学，包括小分子电子、振动光谱，面向有机发光器件(OLED)的分子发光机理及分子设计，生命体系关注的分子如氨基酸的圆二色性谱等。

发表论文详见：https://www.researchgate.net/profile/Bingbing-Suo/publications

BDF软件手册：https://bdf-manual.readthedocs.io/zh-cn/latest/Introduction.html

近年来发表的论文：

2024年

1. 冯卓，索兵兵*，韩慧仙，李安阳，CaSH分子高精度电子结构计算及用于激光制冷目标分子的理论研究，物理学报，73,023301, 2024

2. Qi Song*, Baoyuan Liu, Junfeng Wu, Wenli Zou, Yubin Wang, Bingbing Suo*, Yibo Lei*,GUGA-based MRCI approach with core-valence separation approximation (CVS) for the calculation of the core-excited states of molecules,J. Chem. Phys., 160, 094114, 2024

3. Yinxuan Song, Wei Huang, Chungen Liu*, Yibo Lei*, Bingbing Suo*, Haibo Ma*,Spin-Adapted Externally Contracted Multireference Configuration Interaction Method Based on Selected Reference Configurations, J. Phys. Chem. A, 128, 958-971, 2024

2023年

1. Yanmei Yu*, B. K. Shahoo*, Bingbing Suo*, Highly charged ion (HCI) clocks: Frontier candidates for testing variation of fine-structure constant, Front. Phys., 11, 1104848, 2023

2. Yingjin Ma, Zhiying Li, Xin Che, Bowen Ding, Ning Li, Teng Lu, Baohua Zhang, Bingbing Suo, Zhong Jin, Machine‐learning assisted scheduling optimization and its application in quantum chemical calculations, J. Conput. Chem. 44, 1174, 2023

3. Hongxu Liu, Yanmei Yu*, Bingbing Suo*, Yu Liu*, B.K. Shahoo, Investigating properties of heavy and superheavy atomic systems with p3 configurations, Phy. Rev. A, 108, 032804, 2023

2022年

1. Gaiyan Wu, Bingbing Suo,* Wenli Zou, Theoreticalstudies on the photophysical property of 3DPyM-pDTC in solution and in the solid phase. Chem. Phys. Lett. 137927, 2022

2. Qiyan Zhang, Yawei Li, Haiyan Zhu,* Bingbing Suo,*High-Performance of Electrocatalytic CO2 Reduction on Defective Graphene-Supported Cu4S2 Cluster. Catalysts, 12, 454, 2022

3. Dan Deng, Bingbing Suo,* Wenli Zou,* New Light on an Old Story: Breaking Kasha’s Rule in Phosphorescence Mechanism of Organic Boron Compounds and Molecule Design. Int. J. Mol. Sci. 23(2), 876, 2022

2021年

1. Qianlong Zhou, Bingbing Suo*, New implementation of spin‐orbit coupling calculation on multi‐configuration electron correlation theory. International Journal of Quantum Chemistry. 121, 20, 2021

2. Yingqi Tian, Bingbing Suo*, Yingijn Ma, Zhong Jin*Optimizing two-electron repulsion integral calculations with McMurchie–Davidson method on graphic processing unit. J. Chem. Phys. 155, 034112, 2021

3. 王岩，田英奇，金钟*，索兵兵*，基于图形处理器的Hartree-Fock和密度泛函算法, 化学学报，79,654-658, 2021

4. Zhimo Wang, Bingbing Suo*, Shiwei Yin, Wenli Zou*,Quantum Chemical Simulation of the Qy Absorption Spectrum of Zn Chlorin Aggregates for Artificial Photosynthesis. Molecule 24, 1861, 2021

2020年

1. Baohua Zhang, Yingjin Ma, Xinsheng Jin, Ying Wang, Bingbing Suo,* Xiao He,* Zhong Jin,*. GridMol2. 0: Implementation and application of linear‐scale quantum mechanics methods and molecular visualization. International Journal of Quantum Chemistry 120, e26402, 2020

2. Xitong Guo, Yanmei Yu,* Yong Liu,* Bingbing Suo,*Finite-field calculation of electric quadrupole moments of 2P3/2, 2D3/2, 5/2, and 2F5/2, 7/2 states for Yb+ ion, Chinese Physics B, 29, 053101, 2020

3. Jie Su, Bingbing Suo,* Patrick Cassam-Chenai,*Theoretical Study of the Anisotropy Spectra of the Valine Zwitterion and Glyceraldehyde, J. Phys. Chem A, 124(34) 6824-6833. 2020.

2017-2019年

1. Peijun Shi, Dan Deng, Chuhuan He, Lin Ji, Yuai Duan, Tianyu Han*, Bingbing Suo*, Wenli Zou*, Mechanochromic luminescent materials with aggregation-induced emission: T Mechanism study and application for pressure measuring and mechanical printing, Dyes. and Pigments, 173, 107884,2019

2. Chuhuan He, Zhendong Li*, Yibo Lei, Wenli Zou, Bingbing Suo*, Unraveling the Emission Mechanism of Radical-Based Organic Light-Emitting Diodes. J. Phys. Chem. Lett. 10, 574-580, 2019

3. Bingbing Suo*, Yongqin Lian, Wenli Zou*, Yibo Lei, Electronic structure of OsSi calculated by MS-NEVPT2 with inclusion of relativistic effect. J. Phy. Chem. A, 122(24), 5333-5341, 2018

4. Bingbing Suo*, Yibo Lei, Yubin Wang, Development of Xi'an-CI package – applying the hole–particle symmetry in multi-reference electronic correlation calculations, Mole. Phys, 116, 1051-1065, 2018.

5. Bingbing Suo*, Kaiyuan Shen, Zhendong Li, Wenjian Liu*, Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds, J. Phys. Chem. A, ,121, 3929-3942, 2017

5. Patrick Cassam-Chenaï*, Bingbing Suo*, Wenjian Liu*, A quantum chemical definition of electron–nucleus correlation, Theor. Chem. Acc., 136,52, 2017

2017年前 略