116 citations · 174 across the 14 of their papers we have counts for
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Analytic gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment
Marios-Petros Kitsaras, Johannes Tölle, Pierre-François Loos
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be acc…
Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
Johannes Tölle, Marios-Petros Kitsaras, Pierre-François Loos
The Bethe-Salpeter equation (BSE) formalism, combined with the approximation for ionization energies and electron affinities, is emerging as an efficient and accurate method f…
Quantum Many-Body Linear Algebra, Hamiltonian Moments, and a Coupled Cluster Inspired Framework
Yuhang Ai, Huanchen Zhai, Johannes Tölle +1
We propose a general strategy to develop quantum many-body approximations of primitives in linear algebra algorithms. As a practical example, we introduce a coupled-cluster inspire…