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Publications Influence

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.

- J. Enkovaara, C. Rostgaard, +33 authors K. W. Jacobsen
- Materials Science, Medicine
- Journal of physics. Condensed matter : an…
- 10 June 2010

Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory… Expand

1,094 20- PDF

The atomic simulation environment-a Python library for working with atoms.

- Ask Hjorth Larsen, Jens Jørgen Mortensen, +31 authors K. W. Jacobsen
- Computer Science, Medicine
- Journal of physics. Condensed matter : an…
- 12 July 2017

TLDR

691 14- PDF

Time-dependent density-functional theory in the projector augmented-wave method.

- M. Walter, H. Häkkinen, +4 authors Jens Jørgen Mortensen
- Physics, Medicine
- The Journal of chemical physics
- 23 June 2008

We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids.… Expand

121 5- PDF

Fully self-consistent GW calculations for molecules

- C. Rostgaard, K. W. Jacobsen, K. Thygesen
- Physics
- 8 January 2010

We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All… Expand

142 3- PDF

Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces

- J. M. García-Lastra, C. Rostgaard, A. Rubio, K. Thygesen
- Materials Science, Physics
- 28 October 2009

On the basis of first-principles G0W0 calculations we systematically study how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorbed on different… Expand

161 1- PDF

The Projector Augmented-wave Method

- C. Rostgaard
- Physics
- 10 October 2009

The purpose of this text is to give a self-contained description of the basic theory of the projector augmented-wave (PAW) method, as well as most of the details required to make the method work in… Expand

20 1- PDF

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

- J. Hummelshøj, D. D. Landis, +105 authors T. Vegge
- Medicine
- The Journal of chemical physics
- 1 July 2009

We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. We investigate the stability and decomposition of alloys… Expand

72- PDF

Time-dependent density-functional theory in the projector augmented-wave method Year : 2008 Version : Final

- M. Walter, H. Häkkinen, +4 authors J. J. Mortensen
- 2015

All material supplied via Aaltodoc is protected by copyright and other intellectual property rights, and duplication or sale of all or part of any of the repository collections is not permitted,… Expand