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Ove Christiansen


Profile photoOve Christiansen
Department of Chemistry
Langelandsgade 140, 1513-430
8000, Aarhus C
E-mail: ove@chem.au.dk
Phone: 51526145

Postgraduate positions

2018 - Professsor, Aarhus University, Denmark
2013 - 2018Professor MSO, 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

Career Breaks

Parental leave in relation to all 4 children, altogether approx. 14 months.

Education, Degrees, and related

2000Docent (Swedish title), University of Lund, Sweden
1997PhD, Department of Chemistry, Aarhus University, Denmark - Exact date: 28.08.1997
1995M. Sc., Department of Chemistry, Aarhus University, Denmark - Exact date: 22.06.1995

Fellowships, Awards, and related

2014Sapere Aude III (topforsker), The Danish Council for Independent Research
2013EliteForsk award
2006EURYI award (5 year research award preceding ERCs grants)
2002Skov fellowship from the Danish Research Agency
1997Alexander von Humboldt fellowship
1997Danish Academy of Science: PhD award

Publications and citations summary (Web of Science 11.01.2021)

◊ Approx. 200 publications in peer-reviewed international journals
◊ More than 12700 citations
◊ H-index: 60
◊ 3 chapters in collective volumes/Research monographs
◊ 1 chapter in collective volume for high school teaching

Program contributions

◊ Initiator and main author of MidasCPP: Molecular Interactions, Dynamics And Simulations in C++/Chemistry Program Package
◊ Co-author on the DALTON Quantum Chemistry Program
◊ Contributor to Cfour
◊ Contributor to Turbomole

Supervision experience and activity

◊ Post docs: 14
◊ PhD students: 13

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 molecular vibrations and quantum molecular dynamics. Besides chemistry, I find inspiration in mathematics, physics, computer science, molecular biology, and neuroscience.
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, ...
◊ The CCSDR(3) non-iterative triples excitation energy correction
◊ Coupled Cluster response theory for excited electronic states
◊ The controversial findings and analysis of divergent Møller-Plesset perturbation series
◊ A quasi-energy Lagrangian formulation for derivation of response functions
◊ 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
◊ 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
◊ Developed the adaptive density guided approach for construction of PESs
◊ 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

◊ Studies of photoactive proteins, e.g. channelrhodopsin of relevance for optogentics
◊ 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
◊ Tensor decomposition methods for anharmonic vibrational wave functions
◊ Tensor decomposed formats for 2-electron integrals and atomic batching
◊ New hybrid optimized and localized coordinates for vibrational motions: HOLCs
◊ FALCON flexible adaptation of local coordinates of nuclei
◊ Incremental methods for studying vibrations and dynamics of large molecular systems
◊ Linear scaling construction of Potential Energy Surfaces
◊ PES building using machine learning methods/ Gaussian Progress Regression
◊ New second-quantization formulation and implementations of TDH
◊ MCTDH[n]: a new and approximate MCTDH with n-th order excitation space definition
◊ MR-MCTDH[n]: Multi-reference MCTDH[n]
◊ Time-dependent VCC methods for quantum molecular dynamics