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All papers authored by Jörg Kussmann

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2019 Laurens D. M. Peters

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, Johannes C. B. Dietschreit

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, Jörg Kussmann

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, Christian Ochsenfeld

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Calculating free energies from the vibrational density of states function: Validation and critical assessment

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Johannes C. B. Dietschreit, Laurens D. M. Peters, Jörg Kussmann

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, Christian Ochsenfeld

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Identifying Free Energy Hot-Spots in Molecular Transformations

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2018 Henryk Laqua, Jörg Kussmann

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, Christian Ochsenfeld

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An improved molecular partitioning scheme for numerical quadratures in density functional theory

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Henryk Laqua, Jörg Kussmann

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, Christian Ochsenfeld

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Efficient and Linear-Scaling Seminumerical Method for Local Hybrid Density Functionals

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Henryk Laqua, Jörg Kussmann

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, Christian Ochsenfeld

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Communication: Density functional theory model for multi-reference systems based on the exact-exchange hole normalization

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2017 Laurens D. M. Peters, Jörg Kussmann

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, Christian Ochsenfeld

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Efficient and Accurate Born–Oppenheimer Molecular Dynamics for Large Molecular Systems

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Jörg Kussmann

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, Christian Ochsenfeld

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Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods

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Jörg Kussmann

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, Christian Ochsenfeld

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Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units

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Matthias Beuerle, Jörg Kussmann

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, Christian Ochsenfeld

Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures

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Dage Sundholm

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, Markus Rauhalahti, Nergiz Özcan, Raúl Mera-Adasme, Jörg Kussmann

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, Arne Luenser, Christian Ochsenfeld

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Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules

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2016 Arne Luenser, Jörg Kussmann

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, Christian Ochsenfeld

Computation of indirect nuclear spin–spin couplings with reduced complexity in pure and hybrid density functional approximations

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2015 Jörg Kussmann

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, Arne Luenser, Matthias Beer, Christian Ochsenfeld

A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level

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Jörg Kussmann

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, Christian Ochsenfeld

Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations

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2014 Lee H. Woodcock, Yihan Shao, Zhengting Gan, Chung-Min Chang, Evgeny Epifanovsky, Debashree Ghosh, Matthew Goldey, Andrew Tb B. Gilbert, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Michael Wormit, Rustam Z. Khaliullin, Darragh P. O'Neill, Tomasz Kuś and 151 other authors

Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package

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S. A. Maurer, J. Kussmann

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, C. Ochsenfeld

Communication: A reduced scaling J-engine based reformulation of SOS-MP2 using graphics processing units

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2013 Jörg Kussmann

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, Matthias Beer, Christian Ochsenfeld

Linear-scaling self-consistent field methods for large molecules

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Simon A. Maurer, Daniel S. Lambrecht, Jörg Kussmann

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, Christian Ochsenfeld

Efficient distance-including integral screening in linear-scaling Mo̸ller-Plesset perturbation theory

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Jörg Kussmann

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, Christian Ochsenfeld

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations

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2011 Matthias Beer, Jörg Kussmann

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, Christian Ochsenfeld

Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method

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2010 Jan Zienau, Jörg Kussmann

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, Christian Ochsenfeld

Quantum-Chemical Simulation of Solid-State NMR Spectra: The Example of a Molecular Tweezer Host-Guest Complex

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