Blar i forfatter "Kjellgren, Erik Rosendahl"
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Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments
Reinholdt, Peter; Kjellgren, Erik Rosendahl; Steinmann, Casper; Olsen, Jógvan Magnus Haugaard (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-12-19)The fragment-based polarizable embedding (PE) model combined with an appropriate electronic structure method constitutes a highly efficient and accurate multiscale approach for computing spectroscopic properties of a central moiety including effects from its molecular environment through an embedding potential. There is, however, a comparatively high computational overhead associated with the ... -
CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
Scheurer, Maximilian; Reinholdt, Peter; Kjellgren, Erik Rosendahl; Olsen, Jógvan Magnus Haugaard; Dreuw, Andreas; Kongsted, Jacob (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-10-03)We present a modular open-source library for polarizable embedding (PE) named CPPE. The library is implemented in C++, and it additionally provides a Python interface for rapid prototyping and experimentation in a high-level scripting language. Our library integrates seamlessly with existing quantum chemical program packages through an intuitive and minimal interface. Until now, CPPE has been ...