28 citations · 94 across the 5 of their papers we have counts for
5 papers
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
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…
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…
Focal-point approach with pair-specific cusp correction for coupled-cluster theory
Andreas Irmler, Alejandro Gallo, Andreas Grüneis
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatic…
On the duality of ring and ladder diagrams and its importance for many-electron perturbation theories
Andreas Irmler, Felix Hummel, Andreas Grüneis
We present a diagrammatic decomposition of the transition pair correlation function for the uniform electron gas. We demonstrate explicitly that ring and ladder diagrams are dual c…