89 citations · 163 across the 5 of their papers we have counts for
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Accelerating Analytic-Continuation GW Calculations with a Laplace Transformation and Natural Auxiliary Functions
Johannes Tölle, Niklas Niemeyer, Johannes Neugebauer
We present a simple and accurate GW implementation based on a combination of a Laplace transformation (LT) and other acceleration techniques used in post-SCF quantum chemistry, nam…
Multi-State Formulation of the Frozen-Density Embedding Quasi-Diabatization Approach
Patrick Eschenbach, Denis G. Artiukhin, Johannes Neugebauer
We present a multi-state implementation of the recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] in the Serenity program. The new framework extends the o…
Solvation Free Energies in Subsystem Density Functional Theory
Moritz Bensberg, Paul L. Türtscher, Jan P. Unsleber +2
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of…
Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment
Thomas Dresselhaus, Johannes Neugebauer, Stefan Knecht +3
We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedd…
An Accurate and Linear Scaling Method to Calculate Charge-Transfer Excitation Energies and Diabatic Couplings
Michele Pavanello, Troy Van Voorhis, Lucas Visscher +1
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we pres…