Beyond DFT

Publications

Displaying 1 - 10 of 10

Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies

Jun Yan, Karsten W. Jacobsen, Kristian S. Thygesen. Physical Review B, 86, 45208. 2012.

Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study

Jun Yan, Karsten W. Jacobsen, Kristian S. Thygesen. Physical Review B, 86, 241404. 2012.

Formation energies of group I and II metal oxides using random phase approximation

Jun Yan, Jens S. Hummelshøj, Jens K. Nørskov. Physical Review B, 87, 75207. 2013.

Calculated formation and reaction energies of 3 d transition metal oxides using a hierachy of exchange-correlation functional

J. Yan, J. K. Nørskov. Physical Review B, 88, 245204. 2013.

Thermionic current densities from first principles

Johannes Voss, Aleksandra Vojvodic, Sharon H. Chou, Roger T. Howe, Igor Bargatin, Frank Abild-Pedersen. The Journal of Chemical Physics, 138, 204701. 2013.

Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method

Jun Yan, Lin Li, Christopher O’Grady. Computer Physics Communications, 184, 2728-2733. 2013.

Combining Experiment and Theory to Unravel the Mechanism of Two-Electron Oxygen Reduction at a Selective and Active Co-Catalyst

Vanessa Bukas, Hyo Won Kim, Robert Sengpiel, Kristian Knudsen, Johannes Voss, Bryan McCloskey, Alan Luntz. ACS Catalysis. 2018.

Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single Atom Catalysts

Anjli M Patel, Stefan Ringe, Samira Siahrostami, Michal Bajdich, Jens K. Nørskov , Ambarish R Kulkarni. Journal of Physical Chemistry C, 122, 29307. 2018.

Machine learning for accuracy in density functional approximations

Johannes Voss. Journal of Computational Chemistry. 2024.

Resolution of Selectivity Steps of CO Reduction Reaction on Copper by Quantum Monte Carlo

Roman Fanta, Michal Bajdich. The Journal of Physical Chemistry Letters

Center for Interface Science and Catalysis

Beyond DFT

Publications