Hans Lischka | Quantum chemical multi-reference methods

I specialize on the development and application of quantum chemical multi-reference methods and computational photodynamic approaches.

I specialize on the development and application of quantum chemical multi-reference methods and computational photodynamic approaches. 

Quantum chemical multi-reference methods | Hans Lischka


With the publication of over 360 scientific papers that have been cited more than 22,000 times I currently achieve an h-index of 76 according to Google Scholar.

In my work I strive for the best quality and results by connecting and collaborating with fellow scientists globally. Visiting residencies and thereby growing my network have been a constant principle of my career.

My research focuses on defect structures and chemical reactions in materials with current applications to graphene nanoribbons, excitonic coupling and charge transfer in π-conjugated  oligomers as applied to organic photovoltaics and the photostability of DNA.

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I am one of the originators and main developers of the software package Columbus for ab initio multireference calculations, and one of the originators and co-developer of the surface-hopping program Newton-X.

The development and implementation of highly-parallelized multi reference configuration interaction (MRCI) with analytical energy gradients and analytical nonadiabatic couplings within Columbus are pioneering in this field.


(*) This work is funded in part by a grant of the NSF
NSF | National Science Foundation
(*) This work is funded in part by a grant of the NSF


Ron Shepard, Argonne National Laboratory, Argonne, Ill, US
Felix Plasser, Department of Chemistry, Loughborough University, Loughborough, UK
Francisco Machado, Technological Institute of Aeronautics, São Jose dos Campos, Brazil
Irene Burghardt, Goethe University Frankfurt, Germany
Mario Barbatti, Aix Marseille University, Marseille, France
Miklos Kertesz, Georgetown University, Washington, D.C. USA
Adelia Aquino, Texas Tech University, Lubbock, TX, USA



Accurate calculations of excited states with COLUMBUS, June 22-23, 2021, Excited States and Nonadiabatic Dynamics CyberTraining Workshop 2021, University at Buffalo, SUNY, USA

COLUMBUS in João Pessoa, Federal University of Paraíba, Brazil, 7th-9th November 2019

Chairman of the International Conference on Theoretical and High Performance Computational Chemistry 2018 (ICT-HPCC 2018), Tianjin, China

Scientific organizer: 3a Escola de Química Computacional – Theory of new materials at atomistic level: Graphene, Graphene Defects and π-Conjugated Polyradical Systems, Ribeirão Preto, Universidade de São Paulo, 2017

COLUMBUS in China – An Advanced Quantum Chemistry Workshop, Tianjin University, China, October 10th-14th 2016


R. S. Mattos, I. Burghardt, A. J. A. Aquino, Th. M. Cardozo, H. Lischka
On the Cooperative Origin of Solvent-Enhanced Symmetry-Breaking Charge Transfer in a Covalently Bound Tetracene Dimer Leading to Singlet-Fission
J. Amer. Chem. Soc. DOI 10.1021/jacs.2c10129

R. F. K. Spada, M. P. Franco, R. Nieman, A. J. A. Aquino, R. Shepard, F. Plasser, H. Lischka

Spin-Density Calculation via the Graphical Unitary Group Approach
P. G. Szalay Special Issue Mol. Phys. 2022

M. Pinheiro Jr, F. B. C. Machado, F. Plasser, A. J. A. Aquino, and H. Lischka
A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene
J. Materials Chemistry C 8 (2020) 7793-7804

H. Lischka et al. The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry
J. Chem. Phys. (JCP Special Topic: Electronic Structure Software) 152 (2020) 134110