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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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Kohn-Sham potential with discontinuity for band gap materials
We model a Kohn-Sham potential with a discontinuity at integer particle numbers derived from the GLLB approximation of Gritsenko et al. We evaluate the Kohn-Sham gap and the discontinuity to obtainExpand
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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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Birth of the localized surface plasmon resonance in monolayer-protected gold nanoclusters.
Gold nanoclusters protected by a thiolate monolayer (MPC) are widely studied for their potential applications in site-specific bioconjugate labeling, sensing, drug delivery, and molecularExpand
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Three real‐space discretization techniques in electronic structure calculations
TLDR
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. Expand
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Structural properties of magnetic Heusler alloys
Magnetically driven actuator materials, such as the ternary and intermetallic Heusler alloys with composition , are studied within the density-functional theory (DFT) with the generalized gradientExpand
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Ab initio study of tetragonal variants in Ni2MnGa alloy
A major challenge for the study of the magnetically shape-controlled memory alloys Ni–Mn–Ga is the structural search for their variants. We report studies of the variants of Ni2MnGa alloys from aExpand
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GPAW - massively parallel electronic structure calculations with Python-based software
TLDR
We combine Python and C programming languages for electronic structure simulation and obtain good numerical performance and parallel scalability with Python based software. Expand
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Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations
We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging closeExpand
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Coexistence of ferromagnetic and antiferromagnetic order in Mn-doped Ni2MnGa
Ni-Mn-Ga is interesting as a prototype of a magnetic shape-memory alloy showing large magnetic-field-induced strains. We present here results for the magnetic ordering of Mn-rich Ni-Mn-Ga alloysExpand
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