arXiv subjects

Alberto Garcia

Publications and source records attributed to Alberto Garcia.

At least 19 recordsLinked to original sources

arXiv2025

Roadmap on Advancements of the FHI-aims Software Package

Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any level that follows. The software package FHI-aims has proven to be a game changer for accurate free-energy calculations because of its scalability, numerical precision, and its efficient handling of density functional theory (DFT) with hybrid functionals and van der Waals interactions. It treats molecules, clusters, and extended systems (solids and liquids) on an equal footing. Besides DFT, FHI-aims also includes quantum-chemistry methods, descriptions for excited states and vibrations, and calculations of various types of transport. Recent advancements address the integration of FHI-aims into an increasing number of workflows and various artificial intelligence (AI) methods. This Roadmap describes the state-of-the-art of FHI-aims and advancements that are currently ongoing or planned.

cond-mat.mtrl-sci↗

arXiv2025

Solvers for Large-Scale Electronic Structure Theory: ELPA and ELSI

In this contribution, we give an overview of the ELPA library and ELSI interface, which are crucial elements for large-scale electronic structure calculations in FHI-aims. ELPA is a key solver library that provides efficient solutions for both standard and generalized eigenproblems, which are central to the Kohn-Sham formalism in density functional theory (DFT). It supports CPU and GPU architectures, with full support for NVIDIA and AMD GPUs, and ongoing development for Intel GPUs. Here we also report the results of recent optimizations, leading to significant improvements in GPU performance for the generalized eigenproblem. ELSI is an open-source software interface layer that creates a well-defined connection between "user" electronic structure codes and "solver" libraries for the Kohn-Sham problem, abstracting the step between Hamilton and overlap matrices (as input to ELSI and the respective solvers) and eigenvalues and eigenvectors or density matrix solutions (as output to be passed back to the "user" electronic structure code). In addition to ELPA, ELSI supports solvers including LAPACK and MAGMA, the PEXSI and NTPoly libraries (which bypass an explicit eigenvalue solution), and several others.

cond-mat.mtrl-sci↗

arXiv2024

Beyond Trend Following: Deep Learning for Market Trend Prediction

Trend following and momentum investing are common strategies employed by asset managers. Even though they can be helpful in the proper situations, they are limited in the sense that they work just by looking at past, as if we were driving with our focus on the rearview mirror. In this paper, we advocate for the use of Artificial Intelligence and Machine Learning techniques to predict future market trends. These predictions, when done properly, can improve the performance of asset managers by increasing returns and reducing drawdowns.

q-fin.TR↗

arXiv2023

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their precision (i.e., to which extent properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. We discuss here general recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z=1 to 96 and characterizing 10 prototypical cubic compounds for each element: 4 unaries and 6 oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Such effort is facilitated by deploying AiiDA common workflows that perform automatic input parameter selection, provide identical input/output interfaces across codes, and ensure full reproducibility. Finally, we discuss the extent to which the current results for total energies can be reused for different goals (e.g., obtaining formation energies).

cond-mat.mtrl-sci↗

arXiv2023

GJ3470-d and GJ3470-e: Discovery of Co-Orbiting Exoplanets in a Horseshoe Exchange Orbit

We report the discovery of a pair of exoplanets co-orbiting the red dwarf star GJ3470. The larger planet, GJ3470-d, was observed in a 14.9617-days orbit and the smaller planet, GJ3470-e, in a 14.9467-days orbit. GJ3470-d is sub-Jupiter size with a 1.4% depth and a duration of 3 hours, 4 minutes. The smaller planet, GJ3470-e, currently leads the larger planet by approximately 1.146-days and is extending that lead by about 7.5-minutes (JD 0.0052) per orbital cycle. It has an average depth of 0.5% and an average duration of 3 hours, 2 minutes. The larger planet, GJ3470-d, has been observed on seven separate occasions over a 3-year period, allowing for a very precise orbital period calculation. The last transit was observed by three separate observatories in Oklahoma and Arizona. The smaller planet, GJ3470-e, has been observed on five occasions over 2-years. Our data appears consistent with two exoplanets in a Horseshoe Exchange orbit. When confirmed, these will be the second and third exoplanets discovered and characterized by amateur astronomers without professional data or assistance. It will also be the first ever discovery of co-orbiting exoplanets in a Horseshoe Exchange orbit.

astro-ph.EP↗

arXiv2022

Portable Multi-Hypothesis Monte Carlo Localization for Mobile Robots

Self-localization is a fundamental capability that mobile robot navigation systems integrate to move from one point to another using a map. Thus, any enhancement in localization accuracy is crucial to perform delicate dexterity tasks. This paper describes a new location that maintains several populations of particles using the Monte Carlo Localization (MCL) algorithm, always choosing the best one as the sytems's output. As novelties, our work includes a multi-scale match matching algorithm to create new MCL populations and a metric to determine the most reliable. It also contributes the state-of-the-art implementations, enhancing recovery times from erroneous estimates or unknown initial positions. The proposed method is evaluated in ROS2 in a module fully integrated with Nav2 and compared with the current state-of-the-art Adaptive ACML solution, obtaining good accuracy and recovery times.

cs.RO↗

arXiv2022

Modular implementation of the linear and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals

We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization method, in which linear algebra and parallelization issues are handled via external libraries, is demonstrated in the SIESTA code. The DBCSR and ScaLAPACK libraries are used for algebraic operations with sparse and dense matrices, respectively. The MatrixSwitch and libOMM libraries, recently developed within the Electronic Structure Library, facilitate switching between different matrix formats and implement the energy minimization. We show results comparing the performance of several cubic-scaling algorithms, and also demonstrate the parallel performance of the linear-scaling solvers, and their supremacy over the cubic-scaling solvers for insulating systems with sizes of several hundreds of atoms.

cond-mat.mtrl-sci↗

arXiv2021

Common workflows for computing material properties using different quantum engines

The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods aiming to solve similar problems is both a boon and a burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, and paradigms, making it challenging to choose, master, and efficiently use any one for a given task. Leveraging recent advances in managing reproducible scientific workflows, we demonstrate how developing common interfaces for workflows that automatically compute material properties can tackle the challenge mentioned above, greatly simplifying interoperability and cross-verification. We introduce design rules for reproducible and reusable code-agnostic workflow interfaces to compute well-defined material properties, which we implement for eleven different quantum engines and use to compute three different material properties. Each implementation encodes carefully selected simulation parameters and workflow logic, making the implementer's expertise of the quantum engine directly available to non-experts. Full provenance and reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure. All workflows are made available as open-source and come pre-installed with the Quantum Mobile virtual machine, making their use straightforward.

cond-mat.mtrl-sci↗

arXiv2020

GJ 3470 c: A Saturn-like Exoplanet Candidate in the Habitable Zone of GJ 3470

We report the discovery of a new exoplanet candidate orbiting the star GJ 3470. A total of three transits were detected by OKSky Observatory: the first one on December 23, 2019, the second one on February 27, 2020, and the third one on May 3, 2020. We estimate an average transit depth of 0.84 percent and duration of 1 hour and 2 minutes. Based on this parameter, we calculate a radius of 9.2 Earth radii, which would correspond to the size of a Saturn-like exoplanet. We also estimate an orbital period of 66 days that places the exoplanet inside the habitable zone, near the orbital distance at Earths equivalent radiation. Another twelve potential transits that do not belong to GJ 3470 b are also reported. Despite our candidate for GJ 3470 c still has to be confirmed by the scientific community, the discovery represents a turning point in exoplanet research for being the first candidate discovered through an international project managed by amateur astronomers.

astro-ph.EP↗

arXiv2020

The CECAM Electronic Structure Library and the modular software development paradigm

First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, from the compiler up, with the exception of linear-algebra and message-passing libraries. This model has been quite successful for decades. The rapid progress in methodology, however, has resulted in an ever increasing complexity of those programs, which implies a growing amount of replication in coding and in the recurrent re-engineering needed to adapt to evolving hardware architecture. The Electronic Structure Library (\esl) was initiated by CECAM (European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract common tasks from electronic structure programs and redesign them as free, open-source libraries. They include "heavy-duty" ones with a high degree of parallelisation, and potential for adaptation to novel hardware within them, thereby separating the sophisticated computer science aspects of performance optimization and re-engineering from the computational science done by scientists when implementing new ideas. It is a community effort, undertaken by developers of various successful codes, now facing the challenges arising in the new model. This modular paradigm will improve overall coding efficiency and enable specialists (computer scientists or computational scientists) to use their skills more effectively. It will lead to a more sustainable and dynamic evolution of software as well as lower barriers to entry for new developers.

cond-mat.mtrl-sci↗

arXiv2012

Compositional uniformity, domain patterning and the mechanism underlying nano-chessboard arrays

We propose that systems exhibiting compositional patterning at the nanoscale, so far assumed to be due to some kind of ordered phase segregation, can be understood instead in terms of coherent, single phase ordering of minority motifs, caused by some constrained drive for uniformity. The essential features of this type of arrangements can be reproduced using a superspace construction typical of uniformity-driven orderings, which only requires the knowledge of the modulation vectors observed in the diffraction patterns. The idea is discussed in terms of a simple two dimensional lattice-gas model that simulates a binary system in which the dilution of the minority component is favored. This simple model already exhibits a hierarchy of arrangements similar to the experimentally observed nano-chessboard and nano-diamond patterns, which are described as occupational modulated structures with two independent modulation wave vectors and simple step-like occupation modulation functions.

cond-mat.mtrl-sci↗

arXiv2011

Negative differential resistance in scanning tunneling microscopy: simulations on C$_{60}$-based molecular overlayers

We determine the conditions in which negative differential resistance (NDR) appears in the C$_{60}$-based molecular device of [Phys. Rev. Lett. {\bf 100}, 036807 (2008)] by means of ab-initio electron-transport simulations. Our calculations grant access to bias-dependent intrinsic properties of the molecular device, such as electronic levels and their partial widths. We show that these quantities depend on the molecule-molecule and molecule-electrode interactions of the device. Hence, NDR can be tuned by modifying the bias behavior of levels and widths using both types of interactions.

cond-mat.mes-hall↗

arXiv2001

First-principles study of the ferroelastic phase transition in CaCl_2

First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with experiment, the energy map of CaCl_2 has the typical features of a pseudoproper ferroelastic with an optical instability as ultimate origin of the phase transition. This unstable optic mode is close to a pure rigid unit mode of the framework of chlorine atoms and has a negative Gruneisen parameter. The ab-initio ground state agrees fairly well with the experimental low temperature structure extrapolated at 0K. The calculated energy map around the ground state is interpreted as an extrapolated Landau free-energy and is successfully used to explain some of the observed thermal properties. Higher-order anharmonic couplings between the strain and the unstable optic mode, proposed in previous literature as important terms to explain the soft-phonon temperature behavior, are shown to be irrelevant for this purpose. The LAPW method is shown to reproduce the plane-wave results in CaCl_2 within the precision of the calculations, and is used to analyze the relative stability of different phases in CaCl_2 and the chemically similar compound SrCl_2.

cond-mat.mtrl-sci↗

arXiv2001

Two distinct metallic bands associated with monatomic Au wires on the Si(557)-Au surface

The Si(557)-Au surface, containing monatomic Au wires parallel to the steps, has been proposed as an experimental realization of an ideal one-dimensional metal. In fact, recent photoemission experiments on this system (Nature 402, 504 (1999)) found two peaks that were interpreted in terms of the spin-charge separation in a Luttinger liquid. Our first-principles density functional calculations reveal two metallic bands associated with Au-Si bonds, instead of the single band expected from the Au 6s states, providing an alternative explanation for the experimental observations.

cond-mat.mtrl-sci↗

arXiv2001

Efficient index handling of multidimensional periodic boundary conditions

An efficient method is described to handle mesh indexes in multidimensional problems like numerical integration of partial differential equations, lattice model simulations, and determination of atomic neighbor lists. By creating an extended mesh, beyond the periodic unit cell, the stride in memory between equivalent pairs of mesh points is independent of their position within the cell. This allows to contract the mesh indexes of all dimensions into a single index, avoiding modulo and other implicit index operations.

cond-mat.mtrl-sci↗

arXiv2000

Zigzag equilibrium structure in monatomic wires

We have applied first-principles density-functional calculations to the study of the energetics, and the elastic and electronic properties of monatomic wires of Au, Cu, K, and Ca in linear and a planar-zigzag geometries. For Cu and Au wires, the zigzag distortion is favorable even when the linear wire is stretched, but this is not observed for K and Ca wires. In all the cases, the equilibrium structure is an equilateral zigzag (bond angle of 60$^{\rm o}$). Only in the case of Au, the zigzag geometry can also be stabilized for an intermediate bond angle of 131$^{\rm o}$. The relationship between the bond and wire lengths is qualitatively different for the metallic (Au, Cu and, K) and semiconducting (Ca) wires.

cond-mat.mtrl-sci↗

arXiv2000

Devonshire-Landau free energy of BaTiO3 from first principles

We have studied the Devonshire-Landau potential underlying the phase transition sequence of BaTiO3 using the first-principles effective Hamiltonian of Zhong, Vanderbilt, and Rabe [Phys. Rev. Lett. 73, 1861 (1994)], which has been very successful in reproducing the phase transitions and the dielectric and piezoelectric properties of this compound. The configuration space (determined by the polarization P as order parameter) was explored with the help of auxiliary electric fields. We show that the typically assumed form of the potential, a sixth-order expansion in P around the paraelectric cubic phase, properly accounts for the behavior of the system, but we find a non-trivial temperature dependence for all the coefficients in the expansion, including the quadratic one, which is shown to behave non-linearly. Our results also prove that the sixth-order terms in the free-energy expansion (needed to account for the first-order character of the transitions and the occurrence of an orthorhombic phase) emerge from an interaction model that only includes terms up to fourth order.

cond-mat.mtrl-sci↗

arXiv2000

A class of colliding waves in metric-affine gravity, nonmetricity and torsion shock waves

By using our recent generalization of the colliding waves concept to metric-affine gravity theories, and also our generalization of the advanced and retarded time coordinate representation in terms of Jacobi functions, we find a general class of colliding wave solutions with fourth degree polynomials in metric-affine gravity. We show that our general approach contains the standard second degree polynomials colliding wave solutions as a particular case.

gr-qc↗