3 papers
cond-mat.mtrl-sci2024
Ground-States for Metals from Converged Coupled Cluster Calculations
Tobias Schäfer
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties…
physics.chem-ph2024
Understanding Discrepancies of Wavefunction Theories for Large Molecules
Tobias Schäfer, Andreas Irmler, Alejandro Gallo +1
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role i…
physics.comp-ph2023
Sampling the reciprocal Coulomb potential in finite and anisotropic cells
Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd +1
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common is…