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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
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 obtain… Expand
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
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 molecular… Expand
Three real‐space discretization techniques in electronic structure calculations
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
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 gradient… Expand
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 a… Expand
GPAW - massively parallel electronic structure calculations with Python-based software
We combine Python and C programming languages for electronic structure simulation and obtain good numerical performance and parallel scalability with Python based software. Expand
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 close… Expand
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 alloys… Expand