Publications of Evgeny Moerman

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, 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, 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.