Publications of Evgeny Moerman

E. Moerman, A. Gallo, A. Irmler, T. Schäfer, F. Hummel, A. Grüneis and M. Scheffler: Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit. Journal of Chemical Theory and Computation 21 (4), 1865–1878 (2025).

E. Moerman, H. Miranda, A. Gallo, A. Irmler, T. Schäfer, F. Hummel, M. Engel, G. Kresse, M. Scheffler and A. Grüneis: Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids. Physical Review B 111 (12), L121202 (2025).

E. Moerman, F. Hummel, A. Grüneis, A. Irmler and M. Scheffler: Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions. The Journal of Open Source Software 7 (4), 4040 (2022).

E. Moerman:

E. Moerman: Basis set and system size convergence of Equation-of-motion coupled-cluster band gaps for extended systems. Humboldt-Universität zu Berlin

E. Moerman and M. Scheffler: Coupled-Cluster Theory for the Ground State and for Excitations., in press.