List of works - Jörg Kussmann

A Fermi smearing variant of the Tamm-Dancoff approximation for nonadiabatic dynamics involving S1-S0 transitions: Validation and application to azobenzene

scientific article published on 01 September 2020

An assessment of orbital energy corrections for the direct random phase approximation and explicit <i>σ</i>-functionals

scientific article published in 2022

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

scientific article published on 01 November 2018

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

scientific article published on 01 May 2019

Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics

scientific article published on 06 May 2020

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

scientific article

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

scientific article published on 01 March 2018

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

scientific article published in September 2016

Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing Units

scientific article published on 03 June 2022

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

scientific article published on 15 June 2018

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

scientific article published on 01 January 2013

Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units

scientific article published on 31 May 2017

Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units

scientific article published on 22 February 2021

Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units

scientific article published on 13 February 2020

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

scientific article

Identifying Free Energy Hot-Spots in Molecular Transformations

scientific article published on 01 March 2019

Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaromatic Molecules.

scientific article published on 13 March 2017

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

scientific article published on February 21, 2011

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

scientific article published in April 2017

List of works by Jörg Kussmann