2006-09 至 2010-06，大连理工大学，材料成型及控制工程，学士

2010-09 至 2017-06，中国科学院金属研究所，材料加工工程，工学博士 （导师：陈星秋，李殿中）

2013-11 至 2017-09，University of Vienna，计算材料物理，理学博士 （导师：Georg Kresse）

2017-10 至 2020-04，University of Vienna，博士后 （合作导师：Georg Kresse）

2020-05 至 2021-10，VASP Software GmbH，博士后 （合作导师：Georg Kresse）

2021-11 至今，中国科学院金属研究所，研究员

个人简介：

刘培涛，中国科学院金属研究所研究员，博士生导师，国家优秀青年科学基金获得者。聚焦材料电子结构计算与原子模拟方法开发与应用研究。开发了低标度G0W0、完全自洽scGW方法、GW+DMFT方法、非线性LSDA+U模型、动态主动学习+Δ-机器学习、精度与效率兼顾的矩张量机器学习势模型等诸多计算方法，部分方法在VASP软件中发布，获得同行应用与认可。截至目前(2025年5月29日)，以第一/通讯（含共同）作者发表论文37篇 [含Nat. Commun. (2)、PRL (2)、PRB (10)、PRM (7)、JMST (4)等]，与实验团队合作发表Nature两篇。荣获中国科学院人才计划、沈阳市领军人才，主持优秀青年基金、青年基金、中国科学院先导专项课题、辽宁省重大项目课题等8项项目。

主要学术贡献：

(1)在VASP软件中开发了能够准确计算高达上百个原子体系准粒子能量的快速高效的G₀W₀方法【Phys. Rev. B 94,165109 (2016) (Editors’Suggestions)】

(2)在VASP软件中开发了能够计算固体材料准粒子能量的完全自洽的scGW方法【Phys. Rev. B 98,155143 (2018) (Editors’Suggestions)】

(3)提出了高效构建超越密度泛函理论计算精度的机器学习势函数的 “动态主动机器学习+Δ-机器学习”方法【Phys. Rev. B 105, L060102 (2021) (Letter, Editors' Suggestions); Phys. Rev. Lett. 130,078001 (2023)】

(4)发展了精度与效率兼顾的矩张量机器学习势模型并在诸多材料体系中成功应用【Phys. Rev. Materials 9,053805 (2025);Phys. Rev. Lett. 134,178001 (2025); Nature Communications 15,3079 (2024)】

(5)开发了第一性原理计算电子相关作用的约束无规相近似cRPA方法以及GW方法与动力学平均场理论DMFT的结合【Eur. Phys. J. Special Topics 226, 2565 (2017); Phys. Rev. Materials 9,015001 (2025)】

(6)提出了非线性DFT+U模型，更正了传统线性DFT+U模型在处理非线性磁体系上的错误【Phys. Rev. Materials 3,083802 (2019)】

(7)基于模型介电函数统一了杂化密度泛函理论，提出了基于含时密度泛函理论和模型介电函数计算材料吸收谱更为有效的方法【J. Phys.: Condens. Matter 32,015502 (2019);Phys. Rev. Research 2, 032019(R) (2020)】

(8)揭示了具有强关联自旋轨道耦合的5d过渡金属Ir化物奇特的电子、磁学和光学性质的机理【Phys. Rev. B 92,054428 (2015);Phys. Rev. B 94,195145 (2016);Phys. Rev. Materials 2,075003 (2018);Appl. Sci. 11,2527 (2021)】；阐明了NaOsO₃和LiOsO₃不同的晶体结构、电子性质、磁学性质及随温度变化的光电导谱的根本原因【Phys. Rev. Materials 4,045001 (2020);Phys. Rev. Lett. 125,166402 (2020); npj Quantum Materials 5,66 (2020)】

(9)开发了系列材料构效关系机器学习预测模型【The European Physical Journal Plus 138, 643 (2023); Acta Metall Sin,60,1418 (2024);MGE Advances 2, e67 (2024)】

(10) 与实验团合作：提出了具有卓越光汽转换效率的λ-Ti₃O₅平带光热转换材料【Nature,622,499 (2023)】；计算揭示了由界面电荷转移诱导的n型至p型半导体转变【Nature 630, 346 (2024)】；计算解析了(NH₄)BiI₃光电材料的晶体与电子结构【Nature Communications 16,1609 (2025)】。

(*corresponding author;#equal contributor.)

1.Peitao Liu*,Jiantao Wang,Noah Avargues,Carla Verdi,Andreas Singraber,Ferenc Karsai,Xing-Qiu Chen,and Georg Kresse,Combining Machine Learning and Many-body Calculations: Coverage-Dependent Adsorption of CO on Rh(111),Phys. Rev. Lett. 130,078001 (2023)

2.Yu Cao#,Jiantao Wang#,Mingfeng Liu,Yan Liu,Hui Ma,Cesare Franchini,Yan Sun,Georg Kresse,Xing-Qiu Chen*,and Peitao Liu*,Quantum Delocalization Enables Water Dissociation on Ru(0001),Phys. Rev. Lett.134,178001 (2025)

3.Mingfeng Liu#,Jiantao Wang#,Junwei Hu#,Peitao Liu*,Haiyang Niu*,Xuexi Yan,Jiangxu Li,Haile Yan,Bo Yang,Yan Sun,Chunlin Chen,Georg Kresse,Liang Zuo,and Xing-Qiu Chen,Layer-by-layer phase transformation in Ti₃O₅ revealed by machine-learning molecular dynamics simulations,Nature Communications15,3079 (2024).

4.Peitao Liu*,Carla Verdi,Ferenc Karsai,and Georg Kresse,Phase Transitions of Zirconia: Machine-Learned Force Fields Beyond Density Functional Theory,Phys. Rev. B105,L060102 (2022) (Letter,Editors'Suggestions)

5.Jiantao Wang,Peitao Liu*,Heyu Zhu,Mingfeng Liu,Hui Ma,Yun Chen,Yan Sun,Xing-Qiu Chen*,Efficient moment tensor machine-learning interatomic potential for accurate description of defects in Ni-Al Alloys,Phys. Rev. Materials 9,053805 (2025).

6.Peitao Liu*,Carla Verdi,Ferenc Karsai,and Georg Kresse,α-β phase transition of zirconium predicted by on-the-fly machine-learned force field,Phys. Rev. Materials5,053804 (2021).

7.Peitao Liu*,Merzuk Kaltak,Jiří Klimeš,and Georg Kresse,Cubic scalingGW: towards fast quasiparticle calculations,Phys. Rev. B94,165109 (2016) (Editors'Suggestions)

8.Manuel Grumet,Peitao Liu*,Merzuk Kaltak,Jiří Klimeš,and Georg Kresse*,Beyond the quasiparticle approximation: Fully self-consistent GW calculations,Phys. Rev. B98,155143 (2018) (Editors'Suggestions)

9.Peitao Liu*,Bongjae Kim,Xing-Qiu Chen,D. D. Sarma,Georg Kresse,and Cesare Franchini,Relativistic GW+BSE study of the optical properties of Ruddlesden-Popper iridates,Phys. Rev. Materials2,075003 (2018).

10.S. L. Dudarev*,#,P. Liu#,D. A. Andersson,C. R. Stanek,T. Ozaki and C. Franchini*,Parameterisation of LSDA+U for non-collinear magnetic configurations: Multipolar magnetism in UO₂,Phys. Rev. Materials3,083802 (2019).

11.Bo Tong#,Jiajun Xu#,Jinhong Du#,Peitao Liu#,Tianming Du,Qiang Wang,Langjun Li,Yuning Wei,Jiangxu Li,Jinhua Liang,Chi Liu,Zhibo Liu,Chen Li,Lai-Peng Ma,Yang Chai,and Wencai Ren*,2D(NH₄)BiI₃ enables non-volatile optoelectronic memories for machine learning,Nature Communications16,1609 (2025).

12.Peitao Liu,S. Khmelevskyi,B. Kim,M. Marsman,D. Li,X-Q Chen,D.D. Sarma,G. Kresse,and C. Franchini*,Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr₂IrO₄by magnetically constrained noncollinear DFT.Phys. Rev. B92,054428 (2015).

13.Peitao Liu,Michele Reticcioli,Bongjae Kim,Alessandra Continenza,Georg Kresse,D.D. Sarma,Xing-Qiu Chen,and Cesare Franchini*,Electron and hole doping in the relativistic Mott insulator Sr₂IrO₄: a first-principles study using band unfolding technique,Phys. Rev. B94,195145 (2016).

14.Peitao Liu,Weiwei Xing,Xiyue Cheng,Dianzhong Li,Yiyi Li,and Xing-Qiu Chen*,Effects of dilute substitutional solutes on interstitial carbon in α-Fe: Interactions and associated carbon diffusion from first-principles calculations,Phys. Rev. B90,024103 (2014).

15.Jiaxi Liu#,Tianye Yu#,Jiangxu Li*,Jiantao Wang,Junwen Lai,Yan Sun,Xing-Qiu Chen,and Peitao Liu*,Symmetry breaking induced insulating electronic state in Pb₉Cu(PO₄)₆O,Phys. Rev. B108,L161101 (2023). (Letter).

16.Yuping Li#,Mingfeng Liu#,Jiangxu Li*,Jiantao Wang,Junwen Lai,Dongchang He,Rui-Zhi Qiu,Yan Sun,Xing-Qiu Chen*,andPeitao Liu*,Origin of charge density wave in BaFe₂Al₉, Phys. Rev. B110,195118 (2024).

17.Liang Si*,Peitao Liu*,and Cesare Franchini*,Evolution of the Coulomb interactions in correlated transition-metal perovskite oxides from the constrained random phase approximation,Phys. Rev. Materials9,015001 (2025).

18.Peitao Liu*,Jiangang He,Bongjae Kim,Sergii Khmelevskyi,Alessandro Toschi,Georg Kresse,and Cesare Franchini,Comparative ab initio study of structural,electronic,magnetic,and dynamical properties of LiOsO₃ and NaOsO₃,Phys. Rev. Materials4,045001 (2020).

19.Heyu Zhu,Jiantao Wang,Yun Chen,Mingfeng Liu,Hui Ma,Yan Sun,Peitao Liu*,and Xing-Qiu Chen*,Comprehensive study of effects of alloying elements on generalized stacking fault energies of Ni and Ni₃Al,Phys. Rev. Materials7,043602 (2023).

20.Heyu Zhu,Jiantao Wang,Lei Wang,Yongpeng Shi,Mingfeng Liu,Jiangxu Li,Yun Chen,Peitao Liu*,Xing-Qiu Chen*,Segregation of Re at the γ/γ’boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations,Journal of Materials Science & Technology143,54 (2023)

21.Xin Li,Peitao Liu*,Wang Gao*,Xingqiu Chen*,and Qing Jiang,A Universal Descriptor to Determine the Effect of Solutes in Segregation at Grain Boundaries,Journal of Materials Science & Technology222,22 (2025) (封面文章)

22.Peitao Liu*,Cesare Franchini,Martijn Marsman,and Georg Kresse,Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO,FeO,CoO,and NiO,J. Phys.:Condens. Matter32,015502 (2019).

23.Jinbin Zhao,Peitao Liu*,Jiantao Wang,Jiangxu Li,Haiyang Niu,Yan Sun,Junlin Li,and Xing-Qiu Chen*,Hardness and fracture toughness models by symbolic regression,The European Physical Journal Plus138,643 (2023)

24.赵晋彬,王建韬,何东昌,李俊林,孙岩,陈星秋*,刘培涛*,氢化物超导体临界转变温度的机器学习模型,金属学报60,1418 (2024).

25.Jinbin Zhao#,Junwen Lai#,Jiantao Wang,Yi-Chi Zhang,Junlin Li*,Xing-Qiu Chen*,Peitao Liu*,Accelerating Spin Hall Conductivity Predictions via Machine Learning,MGE Advances2,e67 (2024)

26.Jan M. Tomczak,Peitao Liu,Alessandro Toschi,Georg Kresse and Karsten Held*,Merging GW with DMFT and non-local correlations beyond,Eur. Phys. J. Special Topics226,2565 (2017). (Topical review)

27.Daniel Springer,Bongjae Kim,Peitao Liu,Sergii Khmelevskyi,Severino Adler,Massimo Capone,Giorgio Sangiovanni,Cesare Franchini,and Alessandro Toschi*,Osmates on the verge of a Hund’s-Mott transition: The different fates of NaOsO₃ and LiOsO₃,Phys. Rev. Lett.125,166402 (2020).

28.Carla Verdi*,Ferenc Karsai,Peitao Liu,Ryosuke Jinnouchi,and Georg Kresse,Thermodynamic properties by on-the-fly machine-learned interatomic potentials: thermal transport and phase transitions of zirconia,npj Computational Materials,7,156,(2021).

29.Yimeng Guo#,Jiangxu Li#,Xuepeng Zhan#,Chunwen Wang#,Min Li#,Biao Zhang,Zirui Wang,Yueyang Liu,Kaining Yang,Hai Wang,Wanying Li,Pingfan Gu,Zhaoping Luo,Yingjia Liu,Peitao Liu,Bo Chen,Kenji Watanabe,Takashi Taniguchi,Xing-Qiu Chen,Chengbing Qin,Jiezhi Chen,Dongming Sun,Jing Zhang,Runsheng Wang,Jianpeng Liu,Yu Ye,Xiuyan Li*,Yanglong Hou*,Wu Zhou*,Hanwen Wang*,Zheng Vitto Han*,Van der Waals polarity-engineered 3D integration of 2D complementary logic,Nature630,346 (2024).

30.Bo Yang,Zhiming Zhang,Peitao Liu,Xiankai Fu,Jiantao Wang,Yu Cao,Ruolang Tang,Xuran Du,Wanqi Chen,Song Li,Haile Yan,Zongbin Li,Xiang Zhao,Gaowu Qin,Xing-Qiu Chen,Liang Zuo*,Flat-bandl-Ti₃O₅ photothermal material towards high-efficient solar absorption and water evaporation,Nature622,499 (2023).

学术活动：

是Phys. Rev. Lett.、Phys. Rev. B、Phys. Rev. Materials、Nature Communications、npj Quantum Materials、npj Computational Materials、Computational Materials Science等学术期刊的独立审稿人，荣获IOP trusted reviewer。

会议报告：

1.中国化学会第一届全国表界面科学会议，2025年5月10日/成都，邀请报告

2.第五届中国新材料产业发展大会，2024年10月18日/武汉，邀请报告

3.2024中国材料大会，2024年7月8日/广州，邀请报告

4.2024中国有色金属智库滇池论坛，2024年3月28日/昆明，邀请报告（分会主席）

5.2023中国材料大会，2023年7月2日/深圳，邀请报告

6.2023材料多尺度计算模拟国际会议，2023年7月4日/长春，邀请报告

7.第三届师昌绪先进材料论坛，2023年5月24日/沈阳，邀请报告

8.第二十一届中国高压科学学术会议，2023年5月11日/大连，邀请报告

9.第十四届全国金属材料优秀青年学者论，2023年4月25日/南京，邀请报告

10.2022年柔性磁电功能材料与器件研讨会，2022年12月2日/宁波材料所，邀请报告

11.计算凝聚态物理前沿与交叉学术研讨会，2022年11月19日/长春，邀请报告

12.IBSPCS-APCTP International Workshop，2022年8月18日/韩国，邀请报告

13.理论与计算材料科学国际研讨会，2022年7月30日/长春，邀请报告

14.Workshop on“novel electronic and magnetic phases in correlated spin-orbit coupled oxides”,JGU Mainz,Germany,Nov.,2019. 邀请报告

15.APS March meeting,New Orleans,USA,March.,2017. 口头报告

16.DPG-conference,Regensburg,Germany,March,2016. 口头报告

17.PSK-conference,San Sebastian,Spain,Sept.,2015. 口头报告

18.APS March meeting,San Antonio,Texas,USA,March,2015. 口头报告