8 papers
Quantum simulation of carbon capture in periodic metal-organic frameworks
Dario Rocca, Jerome F. Gonthier, Joshua Levin +4
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are…
Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
Benjamin Wöckinger, Alexander Rumpf, Tobias Schäfer
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The…
An accurate and efficient framework for modelling the surface chemistry of ionic materials
Benjamin X. Shi, Andrew S. Rosen, Tobias Schäfer +4
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as…
Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids
Evgeny Moerman, Henrique Miranda, Alejandro Gallo +7
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at th…
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…
Finite-size Effects in periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit
Evgeny Moerman, Alejandro Gallo, Andreas Irmler +4
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly de…