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

  Automatized hierarchical Scheme to calculate Interaction in periodic Systems: The Interaction between

      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

  Approaching the basis set limit of CCSD(T) energies for molecules of up to 1000 atoms with local natural

      orbital methods

P14

  Mariusz Radon

  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

  Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee’s state

      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

  Efficient methods for the accurate description of electron correlation in large molecular systems within

     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

  Peter Reinhardt

  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

  Seiji Tsuzuki

  Importance of dispersion interactions for attraction in charge-transfer complexes of aromatic molecules