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- Max Planck SocietyDE157 papers
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12 papers · 1 filter
Orbital optimisation in xTC transcorrelated methods
Daniel Kats, Evelin M. C. Christlmaier, Thomas Schraivogel +1
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative…
Two Determinant Distinguishable Cluster
Thomas Schraivogel, Daniel Kats
A two reference determinant version of the distinguishable cluster with singles and doubles (DCSD) has been developed. We have implemented the two determinant distinguishable clust…
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…
Lithium storage in titania films as a function of position: Unification of intercalation electrode and super-capacitor concepts
Chuanlian Xiao, Hongguang Wang, Peter A. van Aken +2
We carefully investigated the storage of lithium in titania films on various substrates as a function of thickness. The experiments enable us to precisely separate contributions fr…
Transcorrelated coupled cluster methods. II. Molecular systems
Thomas Schraivogel, Evelin Martine Christlmaier, Pablo López Ríos +2
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together wit…
Photo de-mixing in Dion-Jacobson two-dimensional mixed halide perovskites
Ya-Ru Wang, Alessandro Senocrate, Marko Mladenović +7
Two-dimensional (2D) halide perovskites feature a versatile structure, which not only enables the fine-tuning of their optoelectronic properties but also makes them appealing as mo…