55th Symposium on Theoretical Chemistry

Rostock, September 22-26, 2019

Scientific Programme

Opening

Audimax

Audimax

09.00 a.m.

I01

Wörner (tba)
09.40 a.m.

C01

How femtosecond nuclear dynamics rules attosecond electronic motions: De- and recoherences of charge migration

J. Manz, Berlin/DE , D. Jia, Taiyuan/CN, Y. Yang, Taiyuan/CN

10.00 a.m.

C02

Unravelling ultrafast correlated electron dynamics in molecules and during chemical reactions

J. C. Tremblay, Metz/FR , G. Hermann, Berlin/DE, V. Pohl, Berlin/DE

10.20 a.m.
Coffee break Foyer

Audimax

10.50 a.m.

I02

Towards Nuclear-Electronic Dynamics without Potential Energy Surfaces

O. Vendrell, Heidelberg/DE , S. Sasmal, Heidelberg/DE

11.30 a.m.

C03

Emergent Coherent Dynamics in the Relaxation of Photo-Exited Molecules

N. Acharyya, Berlin/DE , B. P. Fingerhut, Berlin/DE

11.50 a.m.

C04

Elucidating the Photo-induced Pedalo-type Motion in a Molecular Switch by Combining Atomistic Simulations with Time-Resolved Spectroscopy

S. Amirjalayer, Münster/DE , I. Conti, Bologna/IT, M. Garavelli, Bologna/IT, A. Martinez-Cuezva, Murcia/ES, J. Berna, Murcia/ES, S. Woutersen, Amsterdam/NL, W. J. Buma, Amsterdam/NL

12.10 p.m.
Lunch break

Audimax

01.40 p.m.

I03

Photostability of Uracil affected by RNA environment or shaped light

R. de Vivie-Riedle, Munich/DE , D. Keefer, Munich/DE, S. Reiter, Munich/DE, T. Schnappinger, Munich/DE

02.20 p.m.

C05

Electronic dynamics of model protein chains: Nonadiabatic dynamics and ab initio methods

V. Brenner, Saclay/FR , E. Gloaguen, Saclay/FR, M. Mons, Saclay/FR, S. Hoyau, Toulouse/FR, N. Ben Amor, Toulouse/FR

02.40 p.m.

C06

Ring-Polymer Molecular Dynamics for Photochemistry and Reaction Dynamics

R. Welsch, Hamburg/DE

03.00 p.m.
Coffee break Foyer

Audimax

03.30 p.m.

I04

Modelling Accurate Photoinduced Events and Transient Spectroscopies in Biomolecules: the Paradigmatic Case of Retinal Systems

M. Garavelli, Bologna/IT

04.10 p.m.

C07

Analyzing photoinduced dynamics and 2DES polarization sequences with HEOM and machine learning

T. Kramer, Berlin/DE , M. Rodriguez, Barcelona/ES

04.30 p.m.

C08

Modelling and predicting photodynamic and spectroscopic properties of fluorescent dyes

R. Berraud-Pache, Mülheim (Ruhr)/DE , G. Bistoni, Mülheim (Ruhr)/DE, F. Neese, Mülheim (Ruhr)/DE, R. Izsák, Mülheim (Ruhr)/DE

04.50 p.m.

I05

Living at and in the sea – how the senses contribute to harbor seal orientation, navigation, and foraging

F. D. Hanke, Lund/SE

Audimax

06.30 p.m.
Poster Slam A
07.00 p.m.
House 1, rooms 124 and 125 Poster A (odd)

Audimax

09.00 a.m.

I06

DFT/MRCI, SPOCK & VIBES: An Ecient Toolbox for Theoretical Spectroscopy

C. M. Marian, Düsseldorf/DE , M. Kleinschmidt, Düsseldorf/DE

09.40 a.m.

C09

Prediction of excited state properties for sizable molecular systems including spin-orbit effects

C. Holzer, Karlsruhe/DE

10.00 a.m.

C10

Revisiting the CASSCF Linear Response Method for Excited States

B. Helmich-Paris, Mülheim (Ruhr)/DE

10.20 a.m.
Coffee break Foyer

Audimax

10.50 a.m.

I07

Time-Domain Atomistic Studies of Excitation Dynamics in Halide Perovskites

O. Prezhdo, Los Angeles/US

11.30 a.m.

C11

(Multistate) Metadynamics using electronic collective variables: Automatic sampling of quantum property manifolds (ASQPM)

M. I. S. Röhr, Würzburg/DE

11.50 a.m.

C12

GPU-accelerated semiempirical electronic structure methods for photochemical studies of large systems

C. Bannwarth, Stanford/US , T. J. Martínez, Stanford/US

12.10 p.m.
Lunch break

Audimax

01.40 p.m.

I08

Simulatioan of Photo-induced Processes at Organic-organic Interfaces

B. Engels, Würzburg/DE

02.20 p.m.

C13

Exciton Dynamics in Conjugated Polymers: From Ultrafast Self-Localization to Exciton Diffusion

R. Binder, Frankfurt (Main)/DE , I. Burghardt, Frankfurt (Main)/DE

02.40 p.m.

C14

Exact Subsystem Time-Dependent-Density-Functional-Theory

J. Tölle, Münster/DE , M. Böckers, Münster/DE, N. Niemeyer, Münster/DE, J. Neugebauer, Münster/DE

03.00 p.m.
Coffee break Foyer

Audimax

03.30 p.m.

I09

Theoretical Spectroscopy of Large-Amplitude Motion

D. Marx, Bochum/DE

04.10 p.m.

C15

Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics

M. Brehm, Halle (Saale)/DE , M. Thomas, Halle (Saale)/DE

04.30 p.m.

C16

Linear-scaling generation of potential energy surfaces for anharmonic vibrational spectra calculations

C.  König, Kiel/DE , D. Madsen, Aarhus/DK, O. Christiansen, Aarhus/DK

Audimax

04.50 p.m.
AGTC Meeting

Audimax

06.30 p.m.
Poster Slam B

House 1, rooms 124 and 125

07.00 p.m.
Poster B (even)

Audimax

09.00 a.m.
Hellmann-Award

Audimax

09.40 a.m.

C17

Development and Implementation of Excited-State Gradients for Local Hybrid Functionals

R. Grotjahn, Berlin/DE , F. Furche, Irvine/US, M. Kaupp, Berlin/DE

10.00 a.m.

C18

Efficient Forces for Geometry Optimizations using Quantum Monte Carlo

J. Feldt, Enschede/NL , R. Assaraf, Paris/FR, S. Moroni, Trieste/IT, C. Filippi, Enschede/NL

10.20 a.m.
Coffee break Foyer

Audimax

10.50 a.m.

I10

Charge transfer in Density Functional Theory: new solutions to a long-standing problem

S. Kümmel, Bayreuth/DE , T. Aschebrock, Bayreuth/DE, T. De Queiroz, Sao Paulo/BR

11.30 a.m.

C19

Orbital-free DFT -- new approaches to old ideas

K. Finzel, Dresden/DE

11.50 a.m.

C20

Approximating the Correlation Kernel for Density-Functional Methods based on the Adiabatic Connection Fluctuation Theorem

J. Erhard, Erlangen/DE , A. Görling, Erlangen/DE

12.10 p.m.
Lunch break

Audimax

01.40 p.m.

I11

Modelling X-ray spectra, which probe hydrogen bonding and ultra-fast dynamics

M. Odelius, Stockholm/SE , I. Josefson, Stockholm/SE, E. Ertan, Stockholm/SE, J. Norell, Stockholm/SE, V. Vaz da Cruz, Stockholm/SE, R. C. Couto, Stockholm/SE, V. Kimberg, Stockholm/SE, F. Gelmukhanov, Stockholm/SE, M. Iannuzzi, Zürich/CH

02.20 p.m.

C21

Electron rearrangement in core spectroscopies

T. Fransson, Heidelberg/DE , A. Dreuw, Heidelberg/DE, P. Norman, Stockholm/SE

02.40 p.m.

C22

Imaging electron dynamics with atomic resolution in real time by means of ultrashort light pulses

D. Gorelova, Hamburg/DE , R. Santra, Hamburg/DE

Audimax

09.00 a.m.

I12

Coupled Cluster methods for X-ray spectroscopy

S. Coriani, Kongens Lyngby/DK , M. L. Vidal, Kongens Lyngby/DK, R. Faber, Kongens Lyngby/DK, T. Moitra, Kongens Lyngby/DK, R. Myhre, Trondheim/NO, E. Kjønstad, Trondheim/NO, H. Koch, Pisa/IT, K. Nanda, Los Angeles/US, A. I. Krylov, Los Angeles/US

09.40 a.m.

C23

A new second-order correlation method for computing molecular electronic excitations

A. Köhn, Stuttgart/DE , A. Bargholz, Stuttgart/DE

10.00 a.m.

C24

Quantum Dynamics with the Time-Dependent Density Matrix Renormalization Group

A. Baiardi, Zürich/CH , M. Reiher, Zürich/CH

10.20 a.m.
Coffee break Foyer

Audimax

10.50 a.m.

I13

Interaction of intense laser pulses with matter

S. Gräfe, Jena/DE

11.30 a.m.

C25

Time-Resolved Measurement of Interparticle Coulombic Decay Processes

E. Fasshauer, Aarhus/DK , L. B. Madsen, Aarhus/DK

11.50 a.m.

C26

Excitation and Post-Ionization Dynamics in Proton-Irradiated Pure and Mixed Ice

D. Muñoz-Santiburcio, San Sebastián/ES

Closing/Poster Prize

Audimax

12.10 p.m.
Poster Prize / Closing