Poster session: Friday, June 28, 17:30 - 21:00
P1
Davood Alizadeh Sanati, Dirk Andrae
Low-lying Electronic States of the Molecules ABn (A = Sc – Ni, B = Cu/Ag/Au, n = 1,2)
P2
Ernst-Christian Flach, Martin Schütz, Denis Usvyat
Implementation of the core-valence separation technique within the local CC2 linear response model for
calculating the x-ray absorption spectra of large molecules
P3
Alexander Krach, Martin Schütz, Denis Usvyat
First-order properties of ionized states from local coupled cluster response theory with density fitting
P4
Xin Gui, Wim Klopper
Application of GW-BSE theory to transition-metal complexes
P5
Loredana Edith Daga, Lorenzo Maschio
Maximum Overlap Method (MOM) in the solid state
P6
Elizaveta Rogozina, Malte Schwitzkowski, Denis Usvyat
Dispersion coefficients from the periodic direct random phase approximation
P7
Shaofei Chen, Denis Usvyat
Phosphorene Layers as a Test Case
P8
Ke Liao, Xin-Zheng Li, Ali Alavi, Andreas Grüneis
Solid Hydrogen Phases under Extremely High Pressures: Comparing State-of-the-art Electronic
Structure Theories
P9
Yuqi Wang, Zhigang Ni, Wei Li, Shuhua Li
Cluster-in-Molecule Local Correlation Approach for Periodic Systems
P10
Hung-Hsuan Lin, Denis Usvyat, Lorenzo Maschio, Thomas Heine
Fragment-Based Restricted-Active-Space Configuration Interaction with Second-order Correction
Embedding for Periodic Hartree-Fock Wave Function
P11
Martin J.A. Christlmaier, Daniel Kats, Ali Alavi, Denis Usvyat
Full Configuration Interaction Quantum Monte Carlo treatment of fragments embedded in periodic
mean field
P12
Chenyang Zhang, Shuhua Li
Localized Molecular Orbitals for Large Systems and Their Applications in Excited State Calculations
P13
Péter R. Nagy, László Gyevi-Nagy, Mihály Kállay
orbital methods
P14
Performance of CCSD(T)(-F12) and DLPNO-CCSD(T) for Iron Spin–State Energetics
P15
Jakub Lang, Jiri Brabec, Jiřı́ Pittner, Frank Neese, Ondřej Demel
specific coupled cluster method
P16
Xaiza Aniban, Ricardo Mata
Local Orbital Analysis in Chirality Recognition
P17
Daniel Graf, Matthias Beuerle, Henry F. Schurkus, Christian Ochsenfeld
the direct and beyond Random Phase Approximation
P18
Kesha Sorathia, David Tew
Extrapolating to the basis set limit using PNO-MP2 pair energies
P19
Joshua A. Black, Andreas Köhn
Linear and Quadratic Internally Contracted Multireference Coupled-Cluster Approximations
P20
David A. Kreplin, Peter J. Knowles, Hans-Joachim Werner
Combined first and second-order CASSCF for large molecules
P21
Thomas Schraivogel, Daniel Kats
The Extended Koopmans Theorem in conjunction with FCIQMC
P22
Eugenio Vitale, Daniel Kats
Embedding Schemes Applied to Strongly Correlated Systems
P23
Mike Lecours, Mark Zanon, Marcel Nooijen
Compact Sparse Regularized Representation of Coulomb Integrals for Molecules and Solids
P24
The dispersion-only approximation in the range-separated DFT context
P25
Henryk Laqua, Jörg Kussmann, Christian Ochsenfeld
Exchange-hole-normalization-DFT (xhn-DFT): A simple model for multi-reference systems
P26
Julius Stückrath, Florian A. Bischoff
Optimized Kohn-Sham Exact-Exchange Potentials and their Application for Correlated Methods using
Multiresolution Analysis
P27
Thomas Mullan, Mauricio Prieto, Mark Schlutow, Thomas Schmidt, Hans-Joachim Freund, Joachim
Sauer, Martin Schütz, Denis Usvyat
Investigation of the Water Formation Reaction in Confined Space
P28
A. Mitrushchenkov, M.P. de Lara-Castells
Ro-vibrational spectroscopy of molecular hydrogen confined to different carbon nanostructures
P29