Jussi Enkovaara

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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 (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector(More)
Electronic structure calculations are a widely used tool in materials science and large consumer of supercomputing resources. Traditionally, the software packages for these kind of simulations have been implemented in compiled languages, where Fortran in its different versions has been the most popular choice. While dynamic, interpreted languages, such as(More)
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. The two technically very different methods are compared in the linear-response regime where we found perfect agreement in the calculated photoabsorption(More)
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 electronics. Several MPCs with 1-2 nm metal cores are currently known to have a well-defined molecular structure, and they serve as an important link between molecularly(More)
Rights: © 2003 American Physical Society (APS). This is the accepted version of the following article: Enkovaara, J. & Heczko, O. & Ayuela, A. & Nieminen, Risto M. 2003. Coexistence of ferromagnetic and antiferromagnetic order in Mn-doped Ni2MnGa. Physical Review B. Volume 67, Issue 21. 212405/1-4. ISSN 1550-235X (electronic). DOI:(More)
1Leadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439, USA 2Center for Individual Nanoparticle Functionality, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark 3Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark 4Nano-bio(More)
We propose two novel approaches to study the temperature dependence of the magnetization and the spin polarization at the Fermi level in magnetic compounds, and apply them to half-metallic ferromagnets. We reveal a new mechanism, where the hybridization of states forming the half-metallic gap depends on thermal spin fluctuations and the polarization can(More)
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