Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit.

• Tác giả: Alejandro Gallo, Andreas Grüneis, Felix Hummel, Andreas Irmler, Evgeny Moerman, Tobias Schäfer, Matthias Scheffler
• Ngôn ngữ: eng
• Ký hiệu phân loại: 133.594 Types or schools of astrology originating in or associated with a
• Thông tin xuất bản: United States : Journal of chemical theory and computation , 2025
• Bộ sưu tập: NCBI
• ID: 679526

Tóm tắt

We investigate the convergence of quasiparticle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The quasiparticle energies are computed at the level of equation-of-motion coupled-cluster theory for ionization (IP-EOM-CC) and electron attachment processes (EA-EOM-CC). By introducing an electronic correlation structure factor, the expected asymptotic convergence rates for systems with different dimensionality are formally derived. We rigorously test these derivations through numerical simulations for