768 citations · 8.4k across the 115 of their papers we have counts for
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Elimination of the Translational Kinetic Energy Contamination in pre-Born-Oppenheimer Calculations
Benjamin Simmen, Edit Mátyus, Markus Reiher
In this paper we present a simple strategy for the elimination of the translational kinetic energy contamination of the total energy in pre-Born--Oppenheimer calculations carried o…
Optimized Unrestricted Kohn-Sham Potentials from Ab Initio Spin Densities
Katharina Boguslawski, Christoph R. Jacob, Markus Reiher
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate…
Entanglement Measures for Single- and Multi-Reference Correlation Effects
Katharina Boguslawski, Paweł Tecmer, Örs Legeza +1
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electro…
Real-time Quantum Chemistry
Moritz P. Haag, Markus Reiher
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the…
Spin in Density-Functional Theory
Christoph R. Jacob, Markus Reiher
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-fun…
Local Relativistic Exact Decoupling
Daoling Peng, Markus Reiher
We present a systematic hierarchy of approximations for {\it local} exact-decoupling of four-component quantum chemical Hamiltonians based on the Dirac equation. Our ansatz reaches…