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Quantum chemistry and computational drug and materials development

Ove Christiansen

Development and application of methods for quantum chemistry and quantum molecular dynamics including research in utilization of quantum computation. Group link 

Frank Jensen

Developing Computational Chemistry methods, with Quantum Computing Enhancement where applicablev. Group link

Maarten Goesten

Theoretical and computational research on quantum materials. Areas of research: High-temperature and anisotropic-gap superconductivity, Electron correlation and entanglement,  Anharmonic nuclear dynamics, Topological and group-theoretical aspects of the wavefunction.

Andreas Basse-O’Connor

Generative diffusion models for molecular design. Group link

Christian Hirsch

Characterization and modeling of material morphologies via tools from topological data analysis. https://christian-hirsch.netlify.app/

Mie Andersen

Research on the catalytic properties of materials at the atomic scale using computational modelling and machine learning. Group link

Bjørk Hammer

Machine learning acceleration of atomistic structure search. Group link

Lars Bojer Madsen

Research on nonperturbative time-dependent driving of quantum systems and generation of light, including nonclassical light. Attoscience Group Link.

Jonas Elm

Assessing Quantum Computers for Atmospheric Computations. Group link

Anna Duncan

Computational chemistry of biological membrane structure and organisation, bridging spatiotemporal scales, from the quantum, to the molecular, up to microscale cell membrane function.

Birgit Schiøtt

Research on computational drug design and protein dynamics - in the future exploring the power of quantum computers. Group page

Steen Brøndsted Nielsen & Lars H. Andersen, Quantum Biophysics

Biochromophores are potential qubits for future quantum computers, that is, systems where it is possible to realize superposition states of say the ground state and excited electronic states. Here, challenges are fast deactivation pathways (short lifetimes) and the susceptibility to environmental disturbances. Fundamental knowledge on the intrinsic photophysics may help to identify and design proper molecular systems. Importantly, we have developed laser-based techniques that may be used to determine the heights of energy barriers that hinder unwanted internal relaxation in the electronically excited state of chromophores. Also, our experimental techniques allow us to freeze out quantum states and explore the coupling between electronic states and vibrational ones and provide a detailed picture at the quantum level. Our experiments are not stand-alone but go hand in hand with quantum-chemical modelling. The latter aids in the interpretation of our data but at the same time we provide true benchmarks that are needed to test and improve current models.

Group link LarsGroup link Steen 

Nikolaj Zinner

Quantum dynamics and quantum technology, including quantum algorithm development, quantum software, and use case applications in fields such as quantum chemistry and the life sciences. Web link