• Publications
  • Influence
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.
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 theoryExpand
  • 1,094
  • 20
  • PDF
The atomic simulation environment-a Python library for working with atoms.
TLDR
The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. Expand
  • 691
  • 14
  • PDF
Time-dependent density-functional theory in the projector augmented-wave method.
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
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). AllExpand
  • 142
  • 3
  • PDF
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
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 differentExpand
  • 161
  • 1
  • PDF
The Projector Augmented-wave Method
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 inExpand
  • 20
  • 1
  • PDF
Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.
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 alloysExpand
  • 72
  • PDF
Time-dependent density-functional theory in the projector augmented-wave method Year : 2008 Version : Final
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