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Ove Christiansen


Profile photoOve Christiansen
Institut for Kemi
Langelandsgade 140, 1513-430
8000, Aarhus C
E-mail: ove@chem.au.dk
Telefon: 51526145

Postgraduate positions

2013 - Professor, Aarhus University (Denmark)
2002 - 2013Associate Professor, Aarhus University (Denmark)
2000 - 2002Docent, University of Lund (Sweden)
1999 - 2000Assistant Professor, University of Lund (Sweden)
1997 - 1999Alexander von Humboldt fellow, University of Mainz (Germany)

Education and Degrees

2000Docent (Swedish title), University of Lund (Sweden)
1997PhD, Department of Chemistry, Aarhus University (Denmark)
1995M. Sc., Department of Chemistry, Aarhus University (Denmark)

Awards and related

2014:Sapere Aude III, The Danish Council for Independent Research
2013EliteForsk award, www.eliteforsk.dk
2006EURYI award, www.esf.org/euryi
2002Skov fellowship from the Danish Research Agency
1997Alexander von Humboldt fellowship
1997Danish Academy of Science: Award for an extraordinary excellent Danish PhD Thesis in science

Past and present research topics

I have in my past research emphasized both method development and applications. Many of my activities have been built from scratch based on a new theoretical idea, followed by efficient computer realization, and applications with predictive power. The developed methods have in several cases been implemented by other researchers in their programs and have been defining for future work in the field. I have performed many studies in collaboration with experimental colleagues. With an initial focus on electronic structure theory, I have over time sought a more complete picture emphasizing also environmental effects and (quantum) molecular dynamics.
Some selected topics and results are listed below:

◊ Introduced CC2 and CC3 and developed a hierarchy of Coupled Cluster electronic structure models: CCS, CC2, CCSD, CC3, ... (e.g. CPL 243, 409 (1995))
◊ The CCSDR(3) non-iterative triples excitation energy correction.
◊ Coupled Cluster response theory for excited electronic states
◊ The controversial finding that Møller-Plesset perturbation series in both electronic and vibrational contexts are divergent, and the mathematical analysis of these divergencies
◊ A quasi-energy Lagrangian formulation for derivation of response functions of high general impact (e.g. Int. J. Quantum Chem. 68, 1 (1998))
◊ Applications to many types of spectroscopic properties: UV, IR, NMR, ESR
◊ Calculation of two-photon spectra and identification of good two-photon photosensitizers
◊ Founding the second quantization formulation of many-mode dynamics
◊ Defined the vibrational Coupled Cluster (VCC) theory (JCP 120,2149 (2004)).
◊ Developed the theoretical machinery for automatic derivation and implementation of VCC
◊ Defined vibrational response theory for various wave function types
◊ Developed new efficient approaches for calculation of vibrational partition functions
◊ Coupled cluster based equilibrium and non-equilibrium solvation methods
◊ CC/MM methods for studying molecules in solution including polarization
◊ Methods for studying electronic chromophores in proteins
◊ Computational studies of photoactive proteins, e.g. channelrhodopsin.
◊ Damped response theory for CC wave functions
◊ Introduction of the Lanczos methods in the calculation of damped CC response functions
◊ Core excited electronic states by means of damped CC response theory.
◊ Damped response theory calculations of anharmonic vibrational IR and Raman spectra
◊ Demonstrated the potential of tensor decomposition methods for anharmonic wave functions

Publications and citations summary

◊ More than 160 publications in peer-reviewed international journals (see list of publications).
◊ Approx. 7500 citations (6300 excluding self-citations).
◊ H-index: 47 (web of science October 2014).
◊ 3 chapters in collective volumes/Research monographs.
◊ 1 chapter in collective volume for high school teaching.

Supervision experience

◊ Post docs: 12 
◊ PhD students: 10

Program contributions

◊ Initiator of MidasCPP: Molecular Interactions, Dynamics And Simulations in C++
◊ Co-author on the DALTON Quantum Chemistry Program
◊ Contributor to an earlier local version of the ACESII program, now developed as Cfour
◊ Contributor to Turbomole

Leadership and departmental

◊ Leading an independent research group for more than 10 years in Aarhus, and 3 years in Lund.
◊ Course in leadership (2011) in Aarhus as nominated by the faculty of science
◊ Docent course in Lund (on leadership, teaching, and supervision).
◊ Member of a number of important committees defining the future of the faculty of science and technology, including the Department of Chemistry’s executive committee (forretningsudvalg), the research committee (forskningsudvalg), the PhD fields committee.


◊ Reviewer for most journals in the field of physical and theoretical chemistry
◊ Frequent grant reviewer for the US Natural Science Research Council and others
◊ Advisory Board member: Phys. Chem. Chem. Phys.
◊ Frequent grant reviewer for the US Natural Science Research Council and others