HoW exciting! 2016

Humboldt-Universität zu Berlin, Berlin, Germany, August 3-11, 2016






Program of the "HoW exciting! 2016" Workshop (August 3-6)

Wednesday, August 3
TimeRoomSpeaker / Title
13:45-14:00Gerthsen SaalOpening
Session 1: Quasiparticles and Beyond
14:00-15:00Gerthsen SaalLucia ReiningA direct approach to the calculation of many-body Green's functions: Theoretical spectroscopy beyond quasiparticles
15:00-16:00Gerthsen SaalMarco GrioniThe electronic structure of transition metal oxides probed by high- (and higher-) energy spectroscopies
16:00-16:30Coffee break
Session 2: Transport and Spin
16:30-17:30Gerthsen SaalIngrid MertigTopological properties and transversal transport coefficients
17:30-17:45Gerthsen SaalBeata TaudulTunnelling spintronics across MgO driven by double oxygen vacancies
17:45-18:45Gerthsen SaalAndris GulansAccurate treatment of relativity in excitations
Thursday, August 4
Session 3: Spectroscopy
09:00-10:00Gerthsen SaalFriedhelm BechstedtBethe-Salpeter equation approach to excitations in transparent conducting oxides
10:00-10:15Gerthsen SaalOlga TurkinaElectronic and optical excitations at the pyridine@ZnO hybrid interface
10:15-10:45Coffee break
10:45-11:45Gerthsen SaalJens BiegertAttosecond soft x-rays and spectroscopy
11:45-12:00Gerthsen SaalLaura FogliaElectronic sum-frequency generation and XUV four wave mixing: Novel non-linear optical probes of exciton dynamics
Session 4: Theoretical Methods for Excitations
13:30-14:30Gerthsen SaalMartin SchützAb-initio calculations of electronically excited states for large molecular systems
14:30-14:45Gerthsen SaalAlberto AmbrosettiWave-like nature of the Van-der-Waals interaction at the nanoscale
14:45-15:45Gerthsen SaalSantiago RigamontiNew kernels for time-dependent density-functional theory calculations
15:45-16:00Gerthsen SaalMark DelloStritto Bond-polarisability model of SFG reveals strong and weak H-bonds at the Al2O3(0001)-H2O interface
16:00-16:30Coffee Break
Session 5: Excitations in 2D Materials
16:30-17:30Gerthsen SaalJorge SofoOptical excitations in bilayer graphene under pressure: Topological effects
17:30-17:45Gerthsen SaalMohammad Noor-A-AlamSwitchable polarisation in graphene-based monolayers
17:45-18:00Gerthsen SaalFilipe MatusalemTopological invariants preserved for stanene-like derived sheets on (0001)-SiC surfaces
18:00-19:30Poster session
Friday, August 5
Session 6: Electron-Phonon Coupling
09:00-10:00Gerthsen SaalFeliciano GiustinoOptical absorption spectra at finite temperature
10:00-11:00Gerthsen SaalXavier GonzeTemperature-dependence and zero-point renormalisation of the electronic structure of solids
11:00-11:30Coffee break
11:30-12:30Gerthsen SaalMatthias SchefflerStrong electron-vibrational coupling and ab-initio theory of heat transport
12:30-12:45Gerthsen SaalJean Paul NeryDynamical effects on the low temperature dependence of polar semiconductors
Session 7: Excitations in Photovoltaic Materials
14:00-15:00Gerthsen SaalLeeor KronikUnderstanding hybrid organic/inorganic materials and structures from first principles
15:00-16:00Gerthsen SaalClas PerssonNew materials for solar cells
16:00-16:15Gerthsen SaalChuanding DongInfluence of order and disorder on photovoltaic properties of AnE-PV copolymers
16:15-16:45Coffee Break
17:00-18:45Gerthsen SaalPasquale Pavone"A touch of exciting"
Saturday, August 6
Session 8: Core-Level Excitations
09:00-10:00Gerthsen SaalAndrivo RusydiHigh-energy optical conductivity in oxides heterostructures and correlated electron systems
10:00-10:15Gerthsen SaalJannick WeisshauptUltrafast modulation of x-ray absorption by coherent phonon excitations
10:15-10:45Coffee break
10:45-11:00Gerthsen SaalWeine OlovssonX-ray absorption spectroscopy: Temperature effects using BSE
11:00-11:15Gerthsen SaalRegiane NascimentoTheoretical investigation of BCN materials and simulated x-ray absorption spectra
11:15-12:15Gerthsen SaalJohn RehrInelastic losses and satellites in x-ray and electron spectra
12:15-12:30Gerthsen SaalClosing remarks

Program of the "HoW exciting! 2016" Hands-on Tutorial (August 7-11)

Sunday, August 7
TimeRoomSpeaker / Title
14:00-14:30Gerthsen SaalOpening
Session 1: An "exciting" start
14:30-15:00Gerthsen SaalPasquale PavoneDensity-functional theory from an "exciting" perspective
15:00-16:00Gerthsen SaalAndris GulansBehind the "exciting" curtain: The (L)APW+lo method
16:00-16:30Coffee break
16:30-18:45PC-RoomHands-on session: Kohn-Sham electronic-structure properties
19:00-22:00PC-RoomAfter-dinner hands-on session
Monday, August 8
Session 2: Structure optimization, elastic constants, and phonon properties
09:00-10:00Gerthsen SaalPasquale PavoneCrystal relaxation, elasticity, and lattice dynamics
10:00-10:30Coffee break
10:30-12:30PC-RoomHands-on session: Ground state, elastic, and dynamical properties
Session 3: GW and energy functionals
14:00-15:00Gerthsen SaalDmitrii NabokThe "exciting" GW method
15:00-15:30Gerthsen SaalRonaldo PelaThe LDA-1/2 method in "exciting"
15:30-16:00Coffee Break
16:00-18:45PC-Room Hands-on session: GW, hybrid functionals, and LDA-1/2
19:00-22:00PC-RoomAfter-dinner hands-on session
Tuesday, August 9
Session 4: Optical and core excitations
09:00-09:30Gerthsen SaalCaterina CocchiThe Bethe-Salpeter equation: Excitons in "exciting":
09:30-10:00Gerthsen SaalChristian VorwerkCore-level excitations in "exciting"
10:00-10:30Coffee break
10:30-12:30PC-RoomHands-on session: Optical and core excitations in "exciting"
Session 5: User projects
14:00-16:30PC-Room Hands-on session: User projects
17:00-21:00Social dinner
Wednesday, August 10
Session 6: Time-dependent DFT
09:00-09:45Gerthsen SaalSantiago RigamontiTime-dependent density-functional theory in "exciting"
09:45-10:00Gerthsen SaalChristian VorwerkLayerOptics: Microscopic modeling of optical coefficients in layared materials
10:00-10:30Coffee break
10:30-12:30PC-RoomHands-on session: TDDFT
Session 7: "exciting"-related packages
14:00-15:00Gerthsen SaalRigamonti & TroppenzCELL: Cluster expansion for large parent cells
10:00-10:30Coffee break
15:30-17:45PC-RoomParallel hands-on session 1: CELL
15:30-17:45PC-RoomParallel hands-on session 2: LayerOptics
15:30-17:45PC-RoomParallel hands-on session 3: ElaStic
15:30-17:45PC-RoomParallel hands-on session 4: User projects
17:45-18:45Gerthsen SaalPhilip HofmannElectronic structure and electron dynamics in novel two-dimensional materials
19:00-22:00PC-RoomAfter-dinner hands-on session
Thursday, August 11
Session 4: Novel materials
09:00-10:00Gerthsen SaalClaudia DraxlNovel materials discovery: The NOMAD project
10:00-10:15Coffee break
10:15-12:15PC-RoomHands-on session: NOMAD & User projects
12:15-12:30Gerthsen SaalClosing remarks

Invited Speakers to the Workshop

Friedhelm Bechstedt, Friedrich Schiller Universität Jena, Germany
Jens Biegert, Institute of Photonic Sciences, Barcelona, Spain
Feliciano Giustino, University of Oxford, UK
Xavier Gonze, Université Catholique de Louvain, Belgium
Marco Grioni, École Polytechnique Fédérale de Lausanne, Switzerland
Andris Gulans, Humboldt-Universität zu Berlin, Germany
Philip Hofmann, University of Aarhus, Denmark
Leeor Kronik, Weizmann Institute of Science, Israel
Ingrid Mertig, Martin Luther University of Halle‑Wittenberg, Germany
Clas Persson, University of Oslo, Norway
John J. Rehr, University of Washington, Seattle, USA
Lucia Reining, CNRS Palaiseau, and Ecole Polytechnique, France
Santiago Rigamonti, Humboldt-Universität zu Berlin, Germany
Andrivo Rusydi, National University of Singapore, Singapore
Matthias Scheffler, FHI Berlin, Germany
Martin Schütz, University of Regensburg, Germany
Jorge Sofo, Penn State Unviersity, USA

(*) to be confirmed



NEW: DEADLINE for regular registration, abstract submission, and application for financial support EXTENDED to JUNE 1.

June 5, 2016 Information about acceptance. Information concerning payment will be provided in the acceptance letter.
June 20, 2016 Payment deadline for accepted applicants
June 20, 2016 End of post-deadline registration. We may accept applications of participants after the extended regular deadline (June 1), depending on available space. We cannot provide financial support, however, in this case.
August 3, 2016 Start of the workshop (13:30)
August 6, 2016 End of the workshop (12:30)
August 7, 2016 Start of the hands-on tutorial (14:00)
August 11, 2016 End of the hands-on turorial (13:30)