The random phase approximation applied to ice

Standard density functionals without van der Waals interactions yield an unsatisfactory description of ice phases, specifically, high density phases occurring under pressure are too unstable compared to the common low density phase I$_h$ observed at ambient conditions. Although the description is improved by using functionals that include van der Waals interactions, the errors in relative volumes remain sizable. Here we assess the random phase approximation (RPA) for the correlation energy and compare our results to experimental data as well as diffusion Monte Carlo data for ice. The RPA yields a very balanced description for all considered phases, approaching the accuracy of diffusion Monte Carlo in relative energies and volumes. This opens a route towards a concise description of molecular water phases on surfaces and in cavities

Advanced first-principle modeling of relativistic ruddlesden—popper strontium iridates

In this review, we provide a survey of the application of advanced first-principle methods on the theoretical modeling and understanding of novel electronic, optical, and magnetic properties of the spin-orbit coupled Ruddlesden–Popper series of iridates Srn+1 IrnO3n+1 (n = 1, 2, and ∞). After a brief description of the basic aspects of the adopted methods (noncollinear local spin density approximation plus an on-site Coulomb interaction (LSDA+U), constrained random phase approximation (cRPA), GW, and Bethe–Salpeter equation (BSE)), we present and discuss select results. We show that a detailed phase diagrams of the metal–insulator transition and magnetic phase transition can be constructed by inspecting the evolution of electronic and magnetic properties as a function of Hubbard U, spin–orbit coupling (SOC) strength, and dimensionality n, which provide clear evidence for the crucial role played by SOC and U in establishing a relativistic (Dirac) Mott–Hubbard insulating state in Sr2IrO4 and Sr3 Ir2O7. To characterize the ground-state phases, we quantify the most relevant energy scales fully ab initio—crystal field energy, Hubbard U, and SOC constant of three compounds—and discuss the quasiparticle band structures in detail by comparing GW and LSDA+U data. We examine the different magnetic ground states of structurally similar n = 1 and n = 2 compounds and clarify that the origin of the in-plane canted antiferromagnetic (AFM) state of Sr2 IrO4 arises from competition between isotropic exchange and Dzyaloshinskii–Moriya (DM) interactions whereas the collinear AFM state of Sr3 Ir2O7 is due to strong interlayer magnetic coupling. Finally, we report the dimensionality controlled metal–insulator transition across the series by computing their optical transitions and conductivity spectra at the GW+BSE level from the the quasi two-dimensional insulating n = 1 and 2 phases to the three-dimensional metallic n = ∞ phase

Polymeric forms of carbon in dense lithium carbide

The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical, electrical and mechanical properties. Although various allotropes of carbon (e.g., diamond, nanotubes, graphene, etc.) are among the best known materials, it remains challenging to stabilize carbon in the one-dimensional form because of the difficulty to suitably saturate the dangling bonds of carbon. Here, we show through first-principles calculations that ordered polymeric carbon chains can be stabilized in solid Li$_2$C$_2$ under moderate pressure. This pressure-induced phase (above 5 GPa) consists of parallel arrays of twofold zigzag carbon chains embedded in lithium cages, which display a metallic character due to the formation of partially occupied carbon lone-pair states in \emph{sp}$^2$-like hybrids. It is found that this phase remains the most favorable one in a wide range of pressure. At extreme pressure (larger the 215 GPa) a structural and electronic phase transition towards an insulating single-bonded threefold-coordinated carbon network is predicted.Comment: 10 pages, 6 figure

Artificial Neural Networks: The Missing Link Between Curiosity and Accuracy

Artificial Neural Networks, as the name itself suggests, are biologically inspired algorithms designed to simulate the way in which the human brain processes information. Like neurons, which consist of a cell nucleus that receives input from other neurons through a web of input terminals, an Artificial Neural Network includes hundreds of single units, artificial neurons or processing elements, connected with coefficients (weights), and are organized in layers. The power of neural computations comes from connecting neurons in a network: in fact, in an Artificial Neural Network it is possible to manage a different number of information at the same time. What is not fully understood is which is the most efficient way to train an Artificial Neural Network, and in particular what is the best mini-batch size for maximize accuracy while minimizing training time. The idea that will be developed in this study has its roots in the biological world, that inspired the creation of Artificial Neural Network in the first place. Humans have altered the face of the world through extraordinary adaptive and technological advances: those changes were made possible by our cognitive structure, particularly the ability to reasoning and build causal models of external events. This dynamism is made possible by a high degree of curiosity. In the biological world, and especially in human beings, curiosity arises from the constant search of knowledge and information: behaviours that support the information sampling mechanism range from the very small (initial mini-batch size) to the very elaborate sustained (increasing mini-batch size). The goal of this project is to train an Artificial Neural Network by increasing dynamically, in an adaptive manner (with validation set), the mini-batch size; our hypothesis is that this training method will be more efficient (in terms of time and costs) compared to the ones implemented so far

Constructing neutron stars with a gravitational Higgs mechanism

In scalar-tensor theories, spontaneous scalarization is a phase transition that can occur in ultradense environments such as neutron stars. The scalar field develops a non-trivial configuration once the stars exceeds a compactness threshold. We recently pointed out that, if the scalar exhibits some additional coupling to matter, it could give rise to significantly different microphysics in these environments. In this work we study, at the non-perturbative level, a toy model in which the photon is given a large mass when spontaneous scalarization occurs. Our results demonstrate clearly the effectiveness of spontaneous scalarization as a Higgs-like mechanism in neutron stars

Structural and vibrational properties of two-dimensional MnxOy\rm Mn_xO_y nanolayers on Pd(100)

Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the multitude of phases experimentally observed we focus our attention on four structures which can be classified into two distinct regimes, characterized by different building blocks. Two oxygen-rich phases are described in terms of MnO(111)-like O-Mn-O trilayers, whereas the other two have a lower oxygen content and are based on a MnO(100)-like monolayer structure. The excellent agreement between calculated and experimental scanning tunneling microscopy images and vibrational electron energy loss spectra allows for a detailed atomic description of the explored models.Comment: 14 pages, 11 figure

Universal parity effects in the entanglement entropy of XX chains with open boundary conditions

We consider the Renyi entanglement entropies in the one-dimensional XX spin-chains with open boundary conditions in the presence of a magnetic field. In the case of a semi-infinite system and a block starting from the boundary, we derive rigorously the asymptotic behavior for large block sizes on the basis of a recent mathematical theorem for the determinant of Toeplitz plus Hankel matrices. We conjecture a generalized Fisher-Hartwig form for the corrections to the asymptotic behavior of this determinant that allows the exact characterization of the corrections to the scaling at order o(1/l) for any n. By combining these results with conformal field theory arguments, we derive exact expressions also in finite chains with open boundary conditions and in the case when the block is detached from the boundary.Comment: 24 pages, 9 figure

Manejo cultural e genético do nematóide das lesões radiculares em soja.

Palestra