166 citations · 1.1k across the 22 of their papers we have counts for
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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…
Investigating the basis set convergence of diagrammatically decomposed coupled-cluster correlation energy contributions for the uniform electron gas
Nikolaos Masios, Felix Hummel, Andreas Grüneis +1
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a bet…
Formation energies of silicon self-interstitials using periodic coupled cluster theory
Faruk Salihbegović, Alejandro Gallo, Andreas Grüneis
We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a…
Averting the infrared catastrophe in the gold standard of quantum chemistry
Nikolaos Masios, Andreas Irmler, Tobias Schäfer +1
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used couple…
Effective Hamiltonians for the study of real metals using quantum chemical theories
Tina N. Mihm, Tobias Schäfer, Sai Kumar Ramadugu +2
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schrödinger equation are at the heart of computational materials science. In tha…
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè +8
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a comple…
Assessment of correlation energies based on the random-phase approximation
Joachim Paier, Xinguo Ren, Patrick Rinke +4
The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step cl…