6 papers
Connection between and Extended Coupled Cluster
Johannes Tölle, Marios-Petros Kitsaras, Andreas Irmler +2
Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlati…
Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy
Sita Schönbauer, Johanna P. Carbone, Fredrik V. Eriksson +2
We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon d…
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…
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…
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…