Author pages are created from data sourced from our academic publisher partnerships and public sources.

Publications Influence

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

1,094 20- PDF

Kohn-Sham potential with discontinuity for band gap materials

- M. Kuisma, J. Ojanen, J. Enkovaara, T. Rantala
- Physics
- 1 March 2010

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

162 7- PDF

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

121 5- PDF

Birth of the localized surface plasmon resonance in monolayer-protected gold nanoclusters.

- S. Malola, L. Lehtovaara, J. Enkovaara, H. Häkkinen
- Chemistry, Medicine
- ACS nano
- 11 October 2013

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

163 3

Three real‐space discretization techniques in electronic structure calculations

TLDR

90 2- PDF

Structural properties of magnetic Heusler alloys

- A. Ayuela, J. Enkovaara, K. Ullakko, R. Nieminen
- Chemistry
- 1 March 1999

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

211 2- PDF

Ab initio study of tetragonal variants in Ni2MnGa alloy

- A. Ayuela, J. Enkovaara, R. Nieminen
- Physics
- 3 June 2002

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

126 2

GPAW - massively parallel electronic structure calculations with Python-based software

- J. Enkovaara, N. A. Romero, S. Shende, J. J. Mortensen
- Computer Science
- ICCS
- 2011

TLDR

22 2- PDF

Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations

- M. Kuisma, A. Sakko, +4 authors T. Rantala
- Materials Science, Physics
- 24 March 2015

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

80 1- PDF

Coexistence of ferromagnetic and antiferromagnetic order in Mn-doped Ni2MnGa

- J. Enkovaara, O. Heczko, A. Ayuela, R. Nieminen
- Materials Science, Physics
- 18 December 2002

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

176 1- PDF