33 research outputs found
The crystal structure of p-type transparent conductive oxide CuBO2
We employed ab initio global structural prediction algorithms to obtain the ground-state structure of CuBO2 This is a very promising p-type transparent conductive oxide that was synthesized recently, and thought to belong to the delafossite family. We proved that the true ground state is certainly not the delafossite structure, and that the most promising candidate is a low symmetry monoclinic phase. This is still a layered structure, but with boron and copper having a different coordination with respect to the delafossite phas
Environment and health in children day care centers
This project addresses a set of common clinical problems in the context of
children attending day care centres. It is common sense that children get sick
more often as soon as they start attending a day care centre on a daily basis
and this is particularly true for some groups at risk, as wheezing infants and
wheezing pre-school childreninfo:eu-repo/semantics/publishedVersio
Libxc: a library of exchange and correlation functionals for density functional theory
The central quantity of density functional theory is the so-called
exchange-correlation functional. This quantity encompasses all non-trivial
many-body effects of the ground-state and has to be approximated in any
practical application of the theory. For the past 50 years, hundreds of such
approximations have appeared, with many successfully persisting in the
electronic structure community and literature. Here, we present a library that
contains routines to evaluate many of these functionals (around 180) and their
derivatives.Comment: 15 page
From mesoscale to nanoscale mechanics in single-wall carbon nanotubes
The experimental work was carried out in collaboration with W. Wenseleers and S. Cambré at the University of Antwerp, Belgium. The computational results presented have been achieved in part using the Vienna Scientific Cluster (VSC). DJD is grateful for support from the Region Rhône-Alpes through the programme “Accueil-PRO 2014” and from the iMUST Labex programme “Mobility in 2015”. ACTD, TFTC, WC, MALM, SB, DM and ASM acknowledge support from the French Agence Nationale de la Recherche through contract ANR-11-NANO-025 “TRI-CO”. ACTD acknowledges postdoctoral grant from Brazilian Ministry of Education (CAPES)
Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study
Brazilian authors acknowledge funding from CNPq (grant 307317/2010-2, INCT NanoBioSimes) and Central Analítica-UFC/CT-INFRA-FINEP/Pró-Equipamentos-CAPES/CNPq-SisNano-MCTI (grant 402284/2013-5). R. S. Alencar is also in debt to Coordenação de Aperfeiçoamento de Pessoal de Nível Superior under the grant No. 99999.004227/2014-00 for financial support. Alexander Soldatov (University of Lulea, Sweden) is warmly acknowledged for discussions on the RBM Raman spectra interpretation at the collapse region
Pervasive gaps in Amazonian ecological research
Biodiversity loss is one of the main challenges of our time, and attempts to address it require a clear understanding of how ecological communities respond to environmental change across time and space. While the increasing availability of global databases on ecological communities has advanced our knowledge of biodiversity sensitivity to environmental changes, vast areas of the tropics remain understudied. In the American tropics, Amazonia stands out as the world's most diverse rainforest and the primary source of Neotropical biodiversity, but it remains among the least known forests in America and is often underrepresented in biodiversity databases. To worsen this situation, human-induced modifications may eliminate pieces of the Amazon's biodiversity puzzle before we can use them to understand how ecological communities are responding. To increase generalization and applicability of biodiversity knowledge, it is thus crucial to reduce biases in ecological research, particularly in regions projected to face the most pronounced environmental changes. We integrate ecological community metadata of 7,694 sampling sites for multiple organism groups in a machine learning model framework to map the research probability across the Brazilian Amazonia, while identifying the region's vulnerability to environmental change. 15%–18% of the most neglected areas in ecological research are expected to experience severe climate or land use changes by 2050. This means that unless we take immediate action, we will not be able to establish their current status, much less monitor how it is changing and what is being lost
Static correlated functionals for reduced density matrix functional theory
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities stemming from the generalized Pauli principle, the many-body wave-function can be written explicitly in terms of the natural occupation numbers and the natural orbitals. This leads to an expression for the two-particle reduced density matrix and therefore for the correlation energy functional. This functional is tested for a three-electron Hubbard model where it shows excellent performance both in the weak and strong correlation regimes
Recent developments in libxc — A comprehensive library of functionals for density functional theory
libxc is a library of exchange–correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, libxc is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities. Keywords: Density functional theory, Exchange–correlation, Local density approximations, Generalized gradient approximations, meta-GGA approximation
Special issue in honor of Eberhard K.U. Gross for his 65th birthday
Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques