Complex Economies Have a Lateral Escape from the Poverty Trap.

We analyze the decisive role played by the complexity of economic systems at the onset of the industrialization process of countries over the past 50 years. Our analysis of the input growth dynamics, considering a further dimension through a recently introduced measure of economic complexity, reveals that more differentiated and more complex economies face a lower barrier (in terms of GDP per capita) when starting the transition towards industrialization. As a consequence, we can extend the classical concept of a one-dimensional poverty trap, by introducing a two-dimensional poverty trap: a country will start the industrialization process if it is rich enough (as in neo-classical economic theories), complex enough (using this new dimension and laterally escaping from the poverty trap), or a linear combination of the two.

Diversification versus specialization in complex ecosystems.

By analyzing the distribution of revenues across the production sectors of quoted firms we suggest a novel dimension that drives the firms diversification process at country level. Data show a non trivial macro regional clustering of the diversification process, which underlines the relevance of geopolitical environments in determining the microscopic dynamics of economic entities. These findings demonstrate the possibility of singling out in complex ecosystems those micro-features that emerge at macro-levels, which could be of particular relevance for decision-makers in selecting the appropriate parameters to be acted upon in order to achieve desirable results.

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License.

Physics of iron at Earth's core conditions.

The bulk properties of iron at the pressure and temperature conditions of Earth's core were determined by a method that combines first-principles and classical molecular dynamic simulations. The theory indicates that (i) the iron melting temperature at inner-core boundary (ICB) pressure (330 gigapascals) is 5400 (+/-400) kelvin; (ii) liquid iron at ICB conditions is about 6% denser than Earth's outer core; and (iii) the shear modulus of solid iron close to its melting line is 140 gigapascals, consistent with the seismic value for the inner core. These results reconcile melting temperature estimates based on sound velocity shock wave data with those based on diamond anvil cell experiments.

Pressure-induced solid carbonates from molecular CO2 by computer simulation.

A combination of ab initio molecular dynamic simulations and fully relaxed total energy calculations is used to predict that molecular CO2 should transform to nonmolecular carbonate phases based on CO4 tetrahedra at pressures in the range of 35 to 60 gigapascals. The simulation suggests a variety of competing phases, with a more facile transformation of the molecular phase at high temperatures. Thermodynamically, the most stable carbonate phase at high pressure is predicted to be isostructural to SiO2 alpha-quartz (low quartz).

Superionic and metallic states of water and ammonia at giant planet conditions.

The phase diagrams of water and ammonia were determined by constant pressure ab initio molecular dynamic simulations at pressures (30 to 300 gigapascal) and temperatures (300 to 7000 kelvin) of relevance for the middle ice layers of the giant planets Neptune and Uranus. Along the planetary isentrope water and ammonia behave as fully dissociated ionic, electronically insulating fluid phases, which turn metallic at temperatures exceeding 7000 kelvin for water and 5500 kelvin for ammonia. At lower temperatures, the phase diagrams of water and ammonia exhibit a superionic solid phase between the solid and the ionic liquid.

Dissociation of methane into hydrocarbons at extreme (planetary) pressure and temperature.

Constant-pressure, first-principles molecular dynamic simulations were used to investigate the behavior of methane at high pressure and temperature. Contrary to the current interpretation of shock-wave experiments, the simulations suggest that, below 100 gigapascals, methane dissociates into a mixture of hydrocarbons, and it separates into hydrogen and carbon only above 300 gigapascals. The simulation conditions (100 to 300 gigapascals; 4000 to 5000 kelvin) were chosen to follow the isentrope in the middle ice layers of Neptune and Uranus.