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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)

- 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)

- 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)

- 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)

- 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)

- Leonardo Andrés Espinosa Leal, Alexander Karpenko, +4 authors Olga Lopez-Acevedo
- The journal of physical chemistry letters
- 2015

DNA oligomers can form silver-mediated duplexes, stable in gas phase and solution, with potential for novel biomedical and technological applications. The nucleobase-metal bond primarily drives duplex formation, but hydrogen (H-) bonds may also be important for structure selection and stability. To elucidate the role of H-bonding, we conducted theoretical… (More)

- Miguel A Caro, Tomi Laurila, Olga Lopez-Acevedo
- The Journal of chemical physics
- 2016

We explore different schemes for improved accuracy of entropy calculations in aqueous liquid mixtures from molecular dynamics (MD) simulations. We build upon the two-phase thermodynamic (2PT) model of Lin et al. [J. Chem. Phys. 119, 11792 (2003)] and explore new ways to obtain the partition between the gas-like and solid-like parts of the density of states,… (More)

- Lauri Leukkunen, Tuukka Verho, Olga Lopez-Acevedo
- Computing in Science & Engineering
- 2014

Multiscale computer simulations combine the computationally efficient classical algorithms with more expensive--and more accurate--ab initio quantum mechanical algorithms. Here, the authors describe one implementation of multiscale computations using the Atomistic Simulation Environment (ASE). This implementation can mix classical codes including the… (More)