資料教案講稿2013復(fù)旦ictp nsfc

1、2013-International Symposium on Multi-scale MSimulation of Materialsing and-Joint ICTP-NSFC School and Advanced Workshop on Modern Electronic StructureComputationsConference ManualJuly 8-12, 2013Fudan University, Shanghai,Venue:The Center of American Study, Fudan University.(復(fù)旦大學(xué)研究中心)No. 680, Guo-qu

2、an (國權(quán)) Road. (opposite to the Hotel Fudan Crowne Plaza)Directors:Stefano Baroni (SISSA, Trieste) Ralph Gebauer (ICTP, Trieste)Xin-Gao Gong (Fudan University, Shanghai)Simone Piccinin (CNR, Trieste)Local organizers:Xin-Gao Gong (Fudan Univ.) Hua Wu (Fudan Univ.)Hong-Jun Xiang (Fudan Univ.)Supported

3、by NSFC, ITCP, Computational materials science branch of Materials Research Society and Fudan University.The hardware and software sponsors:Dawning Technologies (曙光公司)Inspur (浪潮公司)宏劍公司W(wǎng)orkshop Scope:This event will consist of a two-days workshop on recent advances in electronic structure theory,and

4、a subsequent three-days hands-on school where structure software.Topics covered in the advanced workshop will include:s learn how to use modern electronicSurfaces/interfaces and related quantum phenomena, modern approaches to theoretical spectro- scopy, and computational materials science for energy

5、 conversion and storage.The hands-on school will cover:Wannier functions, electron transport, first principles molecular dynamics, rare events and transition path sampling, time-dependent density functional theory, and many-body perturbation theory (GW approximation).Registration:8:00 a.m. on July 8

6、, 2013 onwards in the Center of American Study, Fudan University(復(fù)旦大學(xué)研究中心), No. 680 Guo-quan (國權(quán)) Road. (opposite to the Hotel Fudan Crowne Plaza)No registration fee.Accommodations and Meals:Several hotels nearby are. All of them are within a walking distance to the conferencevenue. All participants

7、 other than the invited speakers should pay their own accommodation costs.Breakfast is normally included in the hotel fee, but you may need check first with the hotel reception desk.Conference Lunch in between 8-12 July is provided forby the organizers. You will get thelunch coupons upon registratio

8、n. You may find in the Local Maps the route to the canteen (復(fù)旦大學(xué)工會餐廳). Lunch time: 12:10 pm-13:00 pm.All participants are invited to attend the conference banquet place at 18:30 pm of 8th July in Danyuan Canteen (復(fù)旦大學(xué)of charge. The banquet will take餐廳三樓).Hotels:The following four hotels are all with

9、in a walking distance to the conference venue located in theHandan Campus of Fudan University. Please refer to the conference w information (ge for more).lFudan Crowne Plaza Hotel, No. 199 Handan Road (邯鄲路 199 號復(fù)旦), withinthe Handan Campus of Fudan University (復(fù)旦大學(xué)邯鄲校區(qū)). Tel: 86-21-5552 9999. All th

10、e invited speakers will be accommodated in this hotel. Web:Fudan Zhengda (正大) Hotel: No. 220 Handan Road (邯鄲路 220 號), within the Handan Campus of Fudan University. Tel: 021-6510 3300 (or 6564 3941),Web:llFudan Yanyuan (燕園) Hotel: No. 270 Zhengtong Road (政通路 270 號), Tel:HWeb:ng (漢庭) Inn

11、s & Hotel: No. 2628 Songhuajiang (松花江路 2628 號), Tel: 021-6143l4888, Web:TransportationFrom the PuDong Airport to Fudan University:1. Take the Airport shuttle bus Line 4, get off at the Wu-jiao-chang (五角場) stop, and walk ahead to Fudan University (復(fù)旦大學(xué))(about 10 minutes);2. Take Taxi to No. 220 H

12、andan Road, Fudan University (邯鄲路 220 號，復(fù)旦大學(xué)): about50 minutes and taxi fee is around 170 RMB (recommended for foreigners, please request invoice.)From the HongQiao Airport or HongQiao Railway Station to Fudan Universiy:1. Take Metro Line 10 to Wu-jiao-chang (五角場) stop and have a short walk (about 1

13、0 minutes) to Fudan University (復(fù)旦大學(xué));2. Take Taxi to No. 220 Handan Road, Fudan University (邯鄲路 220 號，復(fù)旦大學(xué)): about35 minutes and taxi fee is around 100 RMBFrom the Shanghai Railway Station to Fudan University:1. Take Taxi to No. 220 Handan Road, Fudan University (邯鄲路 220 號，復(fù)旦大學(xué)): about 20 minutes a

14、nd taxi fee is around 30 RMB;2. Take bus 140 or 942 on the north square of Shanghai Railway Station to Fudan University(復(fù)旦大學(xué)) stop (about one and half hours).Map of Shanghai Metro NetworkThe conference venue and hotels are allto the Metro Stop Wujiaochang (五角場) markedwith a red star. Hongqiao Airpor

15、t & Railway Station, Shanghai Railway Station, and Pudong Airport are all marked with a blue star.Handan Campus MapWireless Access: fduwirelessIf you need help, please contact the local organizers or the conference staff who will bear a badge with a yellow string.Local contactYingying Yan, Tel:

16、Hua Wu, Tel:s:PasswordIS20131FCY125 dqIS20132FCY125 dq工會餐廳CanteenDanyuan CanteenThe Program of Joint ICTP-NSFC school and advanced workshop on modern electronic structure computationsFudan University, July 8-12, 2013Monday, 8 July8:00Registration9:00Opening RemarksChair:Paolo Umari9:15S. LouieExcite

17、d-state Properties of Solids and Nanostructures: Dimensionality, Symmetry and Many-body Effects10:05Photo & CoffeeChairChun-Gang Duan10:30S.H. WeiControlling Electrical Properties of Graphene by Quantum Confinement, Chemical Functionalization, and Do11:20Nicola MarzariDensity-functional theory:

18、time to move up?12:10LunchChair:Hong-Jun Xiang14:00S.Y. ChenFirst-Principles Design of Light-absorbing Semiconductors for Solar Energy Conversion14:50Wen-Qing ZhangCu-based multinary semiconductors for energy-conversion applications: A First-principles Study15:40Cheol Hwan ParkMassless Dirac fermion

19、s from graphene superlattices and patterned two- dimensional electron gases16:30Poster Session with CoffeeIntroduction of Supercomputersby SUGON (曙光) and INSPUR (浪潮)18:30BanquetTuesday, 9 JulyChair:Hua Wu8:30Matthias SchefflerThermodynamics and Statistical Mechanics from First Principles for Surface

20、s and Interfaces: Theoretical Challenges, Concepts, and Insights9:20S. BaroniHarnessing Molecular Excited States with Lanczos Chains10:10Coffee BreakHands-on Session (only for the selectedJuly 10, 9:00-11:30Introduction to the QE projects)Installation and first calculations (ground-state, geometry o

21、pt, postprocessing)July 10, 14:00-17:30For DFPT, phononsJuly 11, 9:00-11:30First-principles molecular dynamicsJuly 11, 14:00-17:30Wannier Functions, transportJuly 12, 9:00-11:30Electronic excitationsJuly 12, 14:00-17:30Many-body perturbation theory, GW methodChairYu Jia10:30R.Q. WuGiant magnetic ani

22、sotropy of transition-metal dimers on defected graphene11:20Ji FengAn introduction to valleytronics: theory, computation and experiments12:10LunchChair:Zhi Zeng14:00Jisoon IhmFirst-Principles Simulations for Basic Properties and Practical Applications of Nanomaterials14:50Zhenyu ZhangTopological Cat

23、alysis and Beyond15:40Coffee BreakChair:Simone Piccinin16:00Zhi-Pan LiuTochastic Surface Walking Method for Theoretical Electro-Photo Catalysis16:50Ralph GebauerA new functional approach for correlated many electron systems17:40ClosingExcited-state Properties of Solids and Nanostructures: Dimensiona

24、lity, Symmetry and Many-body EffectsSteven G. LouieDepartment of Physics, University of California at Berkeley, and Materials Sciences Division,Lawrence Berkeley National LaboratoryIn this talk, we discuss some recent progress in the use of the GW approach and its extensions to electronic excitation

25、s and related properties of materials and nanostructures. Inclusion of electron-hole interactions allows further ab initio study of optical properties. We present results on single-molecule junctions, graphene and graphene-based nanostructures, and surface states of topological insulators, among oth

26、ers. Owing to their reduced dimensionality, these systems present opportunities for study of unusual manifestation of concepts/phenomena that may not be so prominent or have not been seen in bulk materials.Many-body effects and symmetry often play a critical role in shaboth qualitatively and qutativ

27、elytheir properties.Several phenomena will be discussed, exploring their physical origin and comparing theoretical results with experiment data.Controlling Electrical Properties of Graphene by Quantum Confinement, Chemical Functionalization, and DoSu-Huai Wei*National Renewable Energy Laboratory, Go

28、lden, CO, USAGraphene is a 2D sheet of carbon and has many unique electronic properties such as the extremely high carrier mobility that have stimulated extensive studies in recent years. To utilize graphene in electrical and optoelectronic applications, e.g., transistors and photovoltaics, it must

29、possess semiconducting characteristics. Therefore, much effort has been devoted to induce an energy gap in graphene-based materials and control its carrier type. In this talk, I will discuss the various approaches we have proposed through first-principles calculations to tune the electrical properti

30、es of graphene by quantum confinement,chemical functionalization, and do. These include opening the band gap of graphene by forgraphene nanoribbons 1, ordered graphene oxides 2,3, hydrides 4; and nitrides5, using substrates toenhance the band gap opening 6 and facilitate do7; and change electron tra

31、nsport character throughAnderson Localization 8. Structural stabilities and electronic properties of similar 2D materials such as silicene 9 and graphyne 10 will also be discussed.*This work was done in collaboration with Bing Huang and Hongjun Xiang.1.“Narrow graphene nanoribbonseasier by partial h

32、ydrogenation,” H. Xiang, E. Kan, S.-H.Wei, M.-H. Whangbo, and J. Yang, Nano Lett. 9, 4025 (2009).“Structural Motifs in Oxidized Graphene: A generic algorithm study based on density functional theory” H. J. Xiang, S.-H. Wei, and X. G. Gong, Phys. Rev. B. 82, 035416 (2010).“Design of ordered graphene

33、oxides by first-principles based cluster expansion approach”, B. Huang, H. Xiang, Q. Xu, S.-H. Wei, Phys. Rev. Lett. 110, 085501 (2013).“Thermodynamically stable single-side hydrogenated graphene”, H. J. Xiang, E. J. Kan, S.-H. Wei,X. G. Gong, and M.-H. Whangbo, Phys. Rev. B 82, 165425 (2010).“Order

34、ed semiconducting nitrogen-graphene alloys”, H. Xiang, B. Huang, Z. Li, S.-H. Wei, J. Yang, X. G. Gong, Phys. Rev. X 2, 011003 (2012).“Theoretical study of corundum as an ideal gate dielectric material for graphene transistors”, B.Huang, Q. Xu, S.-H. Wei, Phys. Rev. B. 84, 155406 (2011).2.3.4.5.6.7.

35、“Controlling doin graphene through a SiC substrate: A first-principle study”, B. Huang, H.-J.Xiang, and S.-H. Wei, Phys. Rev. B (Rapid Communication) 83, 161405 (2011).“Tunable Anderson Localization in hydrogenated graphene: A new type of graphene field-effect transistors”, J. Kang and S.-H. Wei, Su

36、bmitted.“Chemical functionalization of silicene: Spontaneous phase transition and tunable electronic properties”, B. Huang, H.-J. Xiang, S.-H. Wei, Submitted.“Exotic geometrical and electronic properties in hydrogenated graphyne”, J. Koo. H. J. Hwang, B.Huang, H. Lee, M. Park, Y. Kwon, S.-H. Wei, an

37、d H. Lee, Submitted.8.9.10.Density-functional theory: time to move up?NicorzariTheory and Simulation of Materials, EPFLMaterials' simulations based on density-functional theory (DFT) havebecome an extremely powerful and widely used tool for scientific discovery and technological advancement. Sti

38、ll, in the current approximations, they remain an imperfect tool for predicting materials' properties, with open and urgent challenges in the quest towards qualitative and qu tative accuracy.Several of these challenges stem from the remnants of self-interaction in the electronic-structure framew

39、ork, leading to qualitative failures in describing some of the fundamental processes involved e.g. in energy applications - from charge-transfer excitations to photoemission spectra to the structure and reactivity of transition-metal complexes.I'll discuss these challenges in realistic case stud

40、ies, and present a brief overview of some of our suggestions for possible solutions - including constrained DFT, DFT + onsite and intersite Hubbard terms, and Koopmans' compliant energy functionals. In particular, I'll highlight how Koopmans' compliant functionals point to a beyond-DFT f

41、ormulation where both total energies and spectroscopic properties canbe med for. Such framework will be illustrated with applications to real systems and with simplified s that can be solved exactly.First-Principles Design of Light-absorbing Semiconductors for Solar Energy ConversionShiyou ChenKey L

42、aboratory of Polar Materials and Devices (MOE), EastNormal UniversityBased on the photovoltaic and photocatalytic effects of semiconductors, devices for converting solar energy into electrical energy (solar cells) and into fuel energy (solar fuel cells that can split water into H2 and O2) have been

43、studied for decades. Despite the significant progress, the cost of these devices is still high, limiting their commercialization. One important reason for the high cost is related to the light- absorbing semiconductors, which either have poor absorption of visible light or are composed of scarce or

44、toxic elements. Therefore, the design of new semiconductors for photovoltaic and photocatalytic applications is urgently desired.The density functional theory (DFT) calculations have been widely used for the design of new semiconductors during the past decades. Usually the calculations are about the

45、 crystal structure or electronic band structure, which can tell the fundamental electronic and optical properties of the new semiconductor. However, whether a semiconductor has good photovoltaic or photocatalytic performance also depends on many higher-order properties, e.g., whether there are deep-

46、level defects which can athe recombination centers of electron-hole pairs, and for the photocatalytic applications in aqueous solution, whether the semiconductor is stable in contact with water under illumination. Here in this talk, I will give two examples to show that recent development of the DFT

47、 methods makes it possible to predict the defect properties of multi-ternary semiconductors and the thermodynamic stability of semiconductor photocorrosion with acceptable accuracy. (1) For the quaternary Cu2ZnSnS4 and Cu2ZnSnSe4 semiconductors as the thin film solar cell absorber layer, we use the

48、DFT calculations to calculate their defect formation enthalpies and ionization energy levels, based on which the defect and carrier concentrations are calculated under different growth environment. A good consistence is found with the available experimental measurement. (2) For photocatalytic semico

49、nductors, we combine the DFT formation enthalpy calculations with the experimental data in the chemical handbooks, and develop a universal method which can predict the thermodynamic redox potentials for any crystal semiconductors andthus their stability in waterphotocorrosion. Good consistence with

50、experiments is also shown, andthe calculations for more than 30 popular photocatalytic semiconductors reveal clear chemical trends on their stability in water.Cu-based multinary semiconductors for energy-conversion applications: A First-principles StudyYubo Zhang1, Lili Xi1, Peihong Zhang2, and Wenq

51、ing Zhang1,1State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute ofCeramics,Academy of Sciences, Shanghai 200050,2Department of Physics, University at Buffalo, SUNY, Buffalo, New York 14260, USA: wqzhangSuccessive atomic mutation starting from group-IV

52、diamond structure results in a rich family of multinary semiconductors that retain (diamond-like) local tetrahedral bonding. These materials display a diverse range of electronic and optical properties suitable for various applications. It is critical to have a systematic understanding of the evolut

53、ion of the electronic and structural properties with chemical compositions. In this talk, I will discuss our recent works on the understanding the structural and electronic properties of Cu-based ternary and quaternary semiconductors. We found that the dual-nature of Cu 3d electrons plays an importa

54、nt role in determining the properties of these materials. Specially, the dependence of d components on band gaps, especially the band edge topology, makes it important for choosing the right theoretical approaches. In addition, systematic variations of the structural parameters and quasiparticle ban

55、d gap with chemical composition are observed. Applications of those diamond-like Cu-based semiconductors for photovoltaic and thermoelectric energy-conversion applications will also be briefly discussed.Massless Dirac fermions from graphene superlattices and patterned two- dimensional electron gases

56、Cheol Hwan ParkDepartment of Physics and Astronomy and Center for Theoretical Physics, Seoul National University, Seoul 151-747, KoreaIn this presentation, I will discuss the electronic properties of graphene under a lateral periodic potential; in such graphene superlattices, new physical phenomena

57、which are absent in pristine graphene such as an anisotropic velocity renormalization of the charge carriers and emergence of new Dirac cones at the zone boundaries and at zero energy are predicted. Some of our predictions have recently been observed. Moreover, I will discuss our theoretical prediction on how one can make massless Dirac fermions from a conventional two-dimensional electron gas by applying an external periodic potential and the recent experimental confirmations.