3 papers
physics.chem-ph2026
Application of the aperiodic defect model to a negatively charged monovacancy in phosphorene
Charlotte Rickert, Lily Barta, Ernst-Christian Flach +2
We apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the…
physics.chem-ph2025
Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non covalent interaction energies in the A24 dataset
S. Lambie, C. Rickert, D. Usvyat +2
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo…
physics.chem-ph2025
Tensor Decomposed Distinguishable Cluster. I. Triples Decomposition
Charlotte Rickert, Denis Usvyat, Daniel Kats
We present a cost-reduced approach for the distinguishable cluster approximation to coupled cluster with singles, doubles and iterative triples (DC-CCSDT) based on a tensor decompo…