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- J Enkovaara, C Rostgaard, +33 authors K W Jacobsen
- Journal of physics. Condensed matter : an…
- 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 (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector… (More)

- J S Hummelshøj, D D Landis, +105 authors T Vegge
- The Journal of chemical physics
- 2009

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 alloys containing 1 alkali metal atom, Li, Na, or K (M(1)); and 1 alkali, alkaline earth or 3d/4d transition metal atom (M(2)) plus two to five (BH(4))(-) groups, i.e.,… (More)

- Jouko Lehtomäki, Ilja Makkonen, Miguel A. Caro, Ari Harju, Olga Lopez-Acevedo
- The Journal of chemical physics
- 2014

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available… (More)

- Steven M. Swasey, Leonardo Espinosa Leal, Olga Lopez-Acevedo, James Pavlovich, Elisabeth G. Gwinn
- Scientific reports
- 2015

Metal ion interactions with DNA have far-reaching implications in biochemistry and DNA nanotechnology. Ag(+) is uniquely interesting because it binds exclusively to the bases rather than the backbone of DNA, without the toxicity of Hg(2+). In contrast to prior studies of Ag(+) incorporation into double-stranded DNA, we remove the constraints of Watson-Crick… (More)

- Olga Lopez-Acevedo, Jérémie Roland, Nicolas J. Cerf
- Quantum Information & Computation
- 2008

A quantum walk, i.e., the quantum evolution of a particle on a graph, is termed scalar if the internal space of the moving particle (often called the coin) has dimension one. Here, we study the existence of scalar quantum walks on Cayley graphs, which are built from the generators of a group. After deriving a necessary condition on these generators for the… (More)

Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gradient approximation for the exchange-correlation energy and the recursion-transfer-matrix method along with channel decomposition. The nanocontact is modeled with pyramidal… (More)

- Miguel A Caro, Siyuan Zhang, +5 authors Tomi Laurila
- Journal of physics. Condensed matter : an…
- 2015

We present a computational study of spontaneous polarization and piezoelectricity in Sc(x)Al(1-x)N alloys in the compositional range from x = 0 to x = 0.5, obtained in the context of density functional theory and the Berry-phase theory of electric polarization using large periodic supercells. We report composition-dependent values of piezoelectric… (More)

- L A Espinosa Leal, A Karpenko, M A Caro, O Lopez-Acevedo
- Physical chemistry chemical physics : PCCP
- 2015

Because of issues with accuracy and transferability of existing orbital-free (OF) density functionals, OF functional development remains an active research area. However, due to numerical difficulties, all-electron self-consistent assessment of OF functionals is limited. Using an all-electron radial OFDFT code, we evaluate the performance of a parametrized… (More)

- Miguel A Caro, Olga Lopez-Acevedo, Tomi Laurila
- Journal of chemical theory and computation
- 2017

We present a complete methodology to consistently estimate redox potentials strictly from first-principles, without any experimental input. The methodology is based on (i) ab initio molecular dynamics (MD) simulations, (ii) all-atom explicit solvation, (iii) the two-phase thermodynamic (2PT) model, and (iv) the use of electrostatic potentials as references… (More)

- Ville Pale, Zivile Giedraityte, Xi Chen, Olga Lopez-Acevedo, Ilkka Tittonen, Maarit Karppinen
- Scientific reports
- 2017

Atomic/molecular layer deposition (ALD/MLD) offers unique possibilities in the fabrication of inorganic-organic thin films with novel functionalities. Especially, incorporating nucleobases in the thin-film structures could open new avenues in the development of bio-electronic and photonic devices. Here we report an intense blue and widely… (More)