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Theoretical and Computational Chemistry

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Ansgar Pausch

5 results in Authors: Ansgar Pausch

Theoretical and Computational Chemistry

An integral-direct GOSTSHYP algorithm for the computation of high pressure effects on molecular and electronic structure

Ansgar Pausch, Felix Zeller, Tim Neudecker

Version 1 posted 06 November 2024

121

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Theoretical and Computational Chemistry

Communication: Efficient Approximate Screening Techniques for Integrals over London Atomic Orbitals

Simon Blaschke, Stella Stopkowicz, Ansgar Pausch

Version 1 posted 03 May 2024

167

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Theoretical and Computational Chemistry

Consistent analytical second derivatives of the Kohn–Sham DFT energy in the framework of the Conductor-like screening Model (COSMO) through Gaussian charge distributions

Version 1 posted 12 January 2024

192

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Theoretical and Computational Chemistry

Current density functional framework for spin–orbit coupling

Christof Holzer, Yannick J. Franzke, Ansgar Pausch

Version 2 posted 02 September 2022

379

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1

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Theoretical and Computational Chemistry

Novel pseudomomentum-translational sum rule for the molecular Berry curvature

Dominik Steinmetz, Ansgar Pausch

Version 1 posted 31 January 2025

113

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