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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
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The atomic simulation environment-a Python library for working with atoms.
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
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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
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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
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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
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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
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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
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Time-dependent density-functional theory in the projector augmented-wave method Year : 2008 Version : Final
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