基本介紹
- 中文名：任新國
- 畢業院校：德國奧格斯堡大學
- 學位/學歷：博士
- 專業方向：第一性原理電子結構方法的發展
- 職務：中國科學技術大學博士生導師
- 任職院校：中國科學技術大學
- 職稱：中國科學技術大學教授
人物經歷,研究方向,論文專著,
人物經歷
1998年畢業於南開大學，獲物理學學士學位；
2001年於中科院理論物理研究所獲得凝聚態物理碩士學位。此後赴德國德國奧格斯堡大學留學，
2016年獲得德國奧格斯堡大學凝聚態物理博士學位。
2006-2012在柏林Fritz-Haber研究所從事博士後研究工作。
研究方向
1、第一性原理電子結構方法的發展
2、計算軟體的開發和數值技術的發展
3、新型材料的電子結構計算
論文專著
(1)Exploring the random phase approximation: Application to CO adsorbed on Cu(111) - Phys. Rev. B - 2009 - 80
(2)Ab initio molecular simulations with numeric atom-centered orbitals. - Comp. Phys. Comm - 2009 - 180
(3)Electronic Structure of Dye-Sensitized TiO2 Clusters from Many-Body Perturbation Theory - Phys. Rev. B - 2011 - 84
(4)Beyond the Random Phase Approximation: the Importance of Single excitations - Phys. Rev. Lett. - 2011 - 106
(5)Electronic Structure of Copper Phthalocyanine from G0W0 - Phys. Rev. B - 2011 - 84
(6)Assessment of correlation energies based on the random-phase approximation - New J. Phys - 2012 - 14
(7)Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions - New J. Phys - 2012 - 14
(8)Random-phase approximation and its applications in computational chemistry and materials science - J. Mater. Sci. - 2012 - 47
(9)Unified description of ground and excited states of finite systems: The self-consistent GW approach - Phys. Rev. B - 2012 - 86
(10)Density-Functional Theory for f-electron Systems: The α-γ Phase Transition in Cerium - Phys. Rev. Lett. - 2012 - 109
(11)Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111) - J. Phys. Chem. Lett. - 2012 - 3
(12)Benchmark of GW methods for azabenzenes - Phys. Rev. B - 2012 - 86
(13)Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory - Phys. Rev. Lett - 2013 - 110
(14)Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmark - Phys. Rev. B - 201307 - 88
(15)Self-consistent GW: All-electron implementation with localized basis functions - Phys. Rev. B - 201308 - 88
(16)Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar - New J. Phys. - 201312 - 15
(17)On the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics perspective and a diffusion Monte Carlo study - J. Chem. Phys. - 201407 - 141
(18)Size Effects in the Interface Level Alignment of Dye-Sensitized TiO2 Clusters - J. Phys. Chem. Lett. - 201407 - 5
(19)First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory - Phys. Rev. B - 201408 - 90
(20)High-Resolution Model for Noncontact Atomic Force Microscopy with a Flexible Molecule on the Tip Apex - J. Phys. Chem. C - 201501 - 119
(21)Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework - Comp. Phys. Comm. - 201507 - 192
(22)Beyond the GW approximation: A second-order screened exchange correction - Phys. Rev. B - 201508 - 92
