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

　　主要从事先进第一性原理计算、机器学习方法开发及材料的理论计算和模拟研究工作。开发了包括低标度的G0W0方法、完全自洽scGW方法、GW+动力学平均场理论DMFT、非线性LSDA+U模型、动态机器学习+Δ-机器学习等诸多超越密度泛函理论的先进计算方法，部分方法目前已在VASP中发布并逐步在计算材料、物理及化学领域获得广泛应用。目前（2023年7月）发表论文50余篇（第一/通讯作者23篇），包括APS期刊29篇，被引1300余次。

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GW方法（Physical Review 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GW方法（Phys. Rev. B 98, 155143, 2018（Editors’suggestions））

（3）提出了构建超越密度泛函理论精度的机器学习力场的新方法—“动态机器学习+Δ-机器学习”（Phys. Rev. B 105, L060102, 2021 (Letter, Editors' Suggestions)，Phys. Rev. Lett. 130, 078001 (2023)）

（4）开发了第一性原理计算电子相关作用的约束随机相近似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）

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

（6）基于模型介电函数统一了杂化密度泛函理论，提出了基于时间依赖的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新方法（J. Phys.: Condens. Matter 32, 015502, 2019; Phys. Rev. Research 2, 032019(R), 2020）

（7）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（Physical Review B 92, 054428, 2015; Physical Review B 94, 195145, 2016; Phys. Rev. Materials 2, 075003, 2018）；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）

（1）获院级人才计划青年项目择优支持 （2021-2026）

（2）主持国家自然科学基金青年基金项目（2023-2025）

1. P.T. Liu*, M. Kaltak, J. Klimes, G. Kresse, Cubic scaling GW: towards fast quasiparticle calculations,  Phys. Rev. B 94, 165109 (2016). (Editors' Suggestions)

2. M. Grumet, P.T. Liu*, M. Kaltak, J. Klimes, G. Kresse*, Beyond the quasiparticle approximation: Fully self-consistent GW calculations, Phys. Rev. B 98, 155143 (2018). (Editors' Suggestions)

3. P.T. Liu*, C. Verdi, F. Karsai, G. Kresse, Phase Transitions of Zirconia: Machine-Learned Force Fields Beyond Density Functional Theory, Phys. Rev. B 105, L060102.(2021) (Letter, Editors' Suggestions)

4. P.T. Liu*, J.T. Wang, N. Avargues, C. Verdi, A. Singraber, F. Karsai, X.-Q. Chen, G. Kresse, Combining Machine Learning and Many-body Calculations: Coverage-Dependent Adsorption of CO on Rh(111). Phys. Rev. Lett. 130, 078001 (2023).

5. P.T. Liu*, C. Verdi, F. Karsai, G. Kresse, α-β phase transition of zirconium predicted by on-the-？y machine-learned force ？eld, Phys. Rev. Materials 5, 053804 (2021).

6. S.L. Dudarev*,#, P. T. Liu#, D.A. Andersson, C.R. Stanek, T. zaki and C. Franchini*, Parameterisation of LSDA+U for non-collinear magnetic configurations: Multipolar magnetism in UO2, Phys. Rev. Materials 3, 083802 (2019). (# equal contribution).

7. P.T. Liu*, C. Franchini, M. Marsman, G. Kresse, Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, NiO, J. Phys.: Condens. Matter 32, 015502 (2019).

8. P.T. Liu, S. Khmelevskyi, B. Kim, M. Marsman, D. Li, X-Q Chen, D.D. Sarma, G. Kresse, C. Franchini*, Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT, Phys. Rev. B 92, 054428 (2015).

9. P.T. Liu, M. Reticcioli, B. Kim, A. Continenza, G. Kresse, D.D. Sarma, X.-Q. Chen, C. Franchini*, Electron and hole doping in the relativistic Mott insulator Sr2IrO4: a ？rst-principles study using band unfolding technique, Phys. Rev. B 94, 195145 (2016).

10. P.T. Liu*, B. Kim, X.-Q. Chen, D. D. Sarma, G. Kresse, C. Franchini, Relativistic GW+BSE study of the optical properties of Ruddlesden-Popper iridates, Phys. Rev. Materials 2, 075003 (2018).

11. P.T. Liu, C. Franchini*, Advanced first-principles modeling of relativistic Ruddlesden-Popper strontium iridates, Appl. Sci. 11, 2527 (2021). (Topical review)

12. P.T. Liu*, J. He, B. Kim, S. Khmelevskyi, A. Toschi, G. Kresse, C. Franchini, Comparative ab initio study of structural, electronic, magnetic, dynamical properties of LiOsO3 and NaOsO3, Phys. Rev. Materials 4, 045001 (2020).

13. P.T. Liu, W.W. Xing, X.Y. Cheng, D.Z. Li, Y.Y. Li, X.-Q. Chen*, Effects of dilute substitutional solutes on interstitial carbon in α-Fe: Interactions and associated carbon diffusion from ？rst-principles calculations, Phys. Rev. B 90, 024103 (2014).

14. P.T. Liu, S.L. Wang, D.Z. Li, Y.Y. Li, X.-Q. Chen*, Fast and Huge Anisotropic Diffusion of Cu (Ag) and their Resistance on the Self-diffusivity in β-Sn, Journal of Materials Science & Technology 32, 121 (2016).

15. Z. Muhammad#, P.T. Liu#, R. Ahmad, S. J. Asadabadi, C. Franchini*, I. Ahmad, Tunable Relativistic Quasiparticle Electronic and Excitonic Behavior of FAPb(I1-xBrx)3 Alloys, Phys. Chem. Chem. Phys. 22, 11943 (2020). (# equal contribution).

16. B. Lao#, P.T. Liu#, X. Zheng#, Z.X. Lu, S. Li, K.N. Zhao, L.G. Gong, T. Tang, K.Y. Wu, Y.-G. Shi, Y. Sun, X.-Q. Chen, R.-W. Li, Z.M. Wang*, Anisotropic linear and nonlinear charge-spin conversion in topological semimetal SrIrO3. Phys. Rev. B 106, L220409 (2022). (Letter, # equal contribution).

17. H.Y. Zhu, J.T. Wang, L. Wang, Y.P. Shi, M.F. Liu, J.X. Li, Y. Chen, P.T. Liu*, X.-Q. 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 & Technology 143, 54 (2023)

18. H.Y. Zhu, J.T. Wang, Y. Chen, M.F. Liu, H. Ma, Y. Sun, P.T. Liu*, X.-Q. Chen*, Comprehensive study of effects of alloying elements on generalized stacking fault energies of Ni and Ni3Al. Phys. Rev. Materials 7, 043602 (2023).

19. Y. Cao, P.T. Liu*, J.X. Li, J.T. Wang, Y. Sun, X.-Q. Chen*, Microscopic Mechanism of Enhanced Catalytic Activity for Ammonia Synthesis in Y5M3 (M = Si/Ge) Electrides, The Journal of Physical Chemistry C 127, 2953 (2023).

20. M.F. Liu#, X.Y. Liu#, J.X. Li#, J.X. Liu, Y. Sun, X.-Q. Chen*, and P.T. Liu*, Parent structures of near-ambient nitrogen-doped lutetium hydride superconductor, Phys. Rev. B (2022) (Letter)

21. D. Springer, B. Kim, P.T. Liu, S. Khmelevskyi, S. Adler, M. Capone, G. Sangiovanni, C. Franchini, A. Toschi*, Osmates on the verge of a Hund’s-Mott transition: The di？erent fates of NaOsO3 and LiOsO3, Phys. Rev. Lett. 125, 166402 (2020).

22. J. M. Tomczak, P.T. Liu, A. Toschi, G. Kresse, K. Held*, Merging GW with DMFT and non-local correlations beyond, Eur. Phys. J. Special Topics 226, 2565 (2017). (Topical review)

23. A. Tal*, P.T. Liu, G. Kresse, A. Pasquarello, Accurate optical spectra through time-dependent density functional theory based on model-dielectric-dependent hybrid functionals, Phys. Rev. Research 2, 032019(R) (2020) (Rapid Communications)

24. A. Hampel*, P.T. Liu, C. Franchini, C. Ederer*, Energetics of the coupled electronic-structural transition in the rare-earth nickelates, npj Quantum Materials 4, 5 (2019).

25. R. Sereika*, P.T. Liu, B.J. Kim, S. Kim, J.B. Zhang, H. Xiao, K. Yamaura, C. Park, C. Franchini*, Y. Ding*, H.-K. Mao, Aberrant electronic and structural alterations in pressure tuned perovskite NaOsO3, npj Quantum Materials 5, 66 (2020).

26. B. Kim, P.T. Liu, Z. Ergonenc, A. Toschi, S. Khmelevskyi, C. Franchini*, Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO3, Physical Review B 94, 241113(R) (2016). (Rapid Communications)

27. E. Maggio, P.T. Liu, M. J. van Setten, G. Kresse*, GW100: a plane wave perspective for small molecules, Journal of Chemical Theory and Computation 13, 635 (2017).

28. C. Verdi*, F. Karsai, P.T. Liu, R. Jinnouchi, G. 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. M.-H. Zhang#, C. Shen#, C.H. Zhao#, M. Dai, F.-Z. Yao, B. Wu*, J. Ma, H. Nan, D.W. Wang, Q.B. Yuan, L. Silva, L. Fulanovi？, A. Sch？kel, P.T. Liu, H.B. Zhang , J.-F. Li, N. Zhang*, K. Wang*, J. R？del, M. Hinterstein, Deciphering the phase transition-induced ultrahigh piezoresponse in (K,Na)NbO3-based piezoceramics, Nature communications 13, 1 (2022).

30. B. Yang, Z.M. Zhang, P.T. Liu, X.K. Fu, J.T. Wang, Y. Cao, R.L. Tang, X.R. Du, W.Q. Chen, S. Li, H.L. Yan, Z.B. Li, X. Zhao, G.W. Qin, X.-Q. Chen, L. Zuo*, Flatband λ-Ti3O5 towards extraordinary solar steam generation, (Nature, 2023, accepted).

学术活动：

是Phys. Rev. Lett.、Phys. Rev. B、Phys. Rev. Materials、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. 2023中国材料大会，2023年7月2日/深圳，邀请报告

2. 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

3. 第三届师昌绪先进材料论坛，2023年5月24日/沈阳，邀请报告

4. 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

5. 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

6. 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

7. 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

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

9. 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

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

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

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

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

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