Donostia International Physics Center

35 pages, 8 figures.-- Printed version published on Mar 25, 2002.-- ArXiv pre-print available at: http://arxiv.org/abs/cond-mat/0111138

Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.

Abstract The Review summarizes much of particle physics and cosmology. Using data from previous editions, plus 2,143 new measurements from 709 papers, we list, evaluate, and average measured properties of gauge bosons and the recently discovered Higgs boson, leptons, quarks, mesons, and baryons. We summarize searches for hypothetical particles such as supersymmetric particles, heavy bosons, axions, dark photons, etc. Particle properties and search limits are listed in Summary Tables. We give numerous tables, figures, formulae, and reviews of topics such as Higgs Boson Physics, Supersymmetry, Grand Unified Theories, Neutrino Mixing, Dark Energy, Dark Matter, Cosmology, Particle Detectors, Colliders, Probability and Statistics. Among the 120 reviews are many that are new or heavily revised, including a new review on Machine Learning, and one on Spectroscopy of Light Meson Resonances. The Review is divided into two volumes. Volume 1 includes the Summary Tables and 97 review articles. Volume 2 consists of the Particle Listings and contains also 23 reviews that address specific aspects of the data presented in the Listings. The complete Review (both volumes) is published online on the website of the Particle Data Group (pdg.lbl.gov) and in a journal. Volume 1 is available in print as the PDG Book. A Particle Physics Booklet with the Summary Tables and essential tables, figures, and equations from selected review articles is available in print, as a web version optimized for use on phones, and as an Android app.

Electronic excitations lie at the origin of most of the commonly measured spectra. However, the first-principles computation of excited states requires a larger effort than ground-state calculations, which can be very efficiently carried out within density-functional theory. On the other hand, two theoretical and computational tools have come to prominence for the description of electronic excitations. One of them, many-body perturbation theory, is based on a set of Green's-function equations, starting with a one-electron propagator and considering the electron-hole Green's function for the response. Key ingredients are the electron's self-energy \ensuremath{\Sigma} and the electron-hole interaction. A good approximation for \ensuremath{\Sigma} is obtained with Hedin's $\mathrm{GW}$ approach, using density-functional theory as a zero-order solution. First-principles $\mathrm{GW}$ calculations for real systems have been successfully carried out since the 1980s. Similarly, the electron-hole interaction is well described by the Bethe-Salpeter equation, via a functional derivative of \ensuremath{\Sigma}. An alternative approach to calculating electronic excitations is the time-dependent density-functional theory (TDDFT), which offers the important practical advantage of a dependence on density rather than on multivariable Green's functions. This approach leads to a screening equation similar to the Bethe-Salpeter one, but with a two-point, rather than a four-point, interaction kernel. At present, the simple adiabatic local-density approximation has given promising results for finite systems, but has significant deficiencies in the description of absorption spectra in solids, leading to wrong excitation energies, the absence of bound excitonic states, and appreciable distortions of the spectral line shapes. The search for improved TDDFT potentials and kernels is hence a subject of increasing interest. It can be addressed within the framework of many-body perturbation theory: in fact, both the Green's functions and the TDDFT approaches profit from mutual insight. This review compares the theoretical and practical aspects of the two approaches and their specific numerical implementations, and presents an overview of accomplishments and work in progress.

The discovery of the enhancement of Raman scattering by molecules adsorbed on nanostructured metal surfaces is a landmark in the history of spectroscopic and analytical techniques. Significant experimental and theoretical effort has been directed toward understanding the surface-enhanced Raman scattering (SERS) effect and demonstrating its potential in various types of ultrasensitive sensing applications in a wide variety of fields. In the 45 years since its discovery, SERS has blossomed into a rich area of research and technology, but additional efforts are still needed before it can be routinely used analytically and in commercial products. In this Review, prominent authors from around the world joined together to summarize the state of the art in understanding and using SERS and to predict what can be expected in the near future in terms of research, applications, and technological development. This Review is dedicated to SERS pioneer and our coauthor, the late Prof. Richard Van Duyne, whom we lost during the preparation of this article.

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.

The summarizes much of particle physics and cosmology. Using data from previous editions, plus 2,717 new measurements from 869 papers, we list, evaluate, and average measured properties of gauge bosons and the recently discovered Higgs boson, leptons, quarks, mesons, and baryons. We summarize searches for hypothetical particles such as supersymmetric particles, heavy bosons, axions, dark photons, etc. Particle properties and search limits are listed in Summary Tables. We give numerous tables, figures, formulae, and reviews of topics such as Higgs Boson Physics, Supersymmetry, Grand Unified Theories, Neutrino Mixing, Dark Energy, Dark Matter, Cosmology, Particle Detectors, Colliders, Probability and Statistics. Most of the 120 reviews are updated, including many that are heavily revised. The is divided into two volumes. Volume 1 includes the Summary Tables and 97 review articles. Volume 2 consists of the Particle Listings and contains also 23 reviews that address specific aspects of the data presented in the Listings. The complete (both volumes) is published online on the website of the Particle Data Group () and in a journal. Volume 1 is available in print as the . A with the Summary Tables and essential tables, figures, and equations from selected review articles is available in print, as a web version optimized for use on phones, and as an Android app. The 2024 edition of the Review of Particle Physics should be cited as: S. Navas et al. (Particle Data Group), Phys. Rev. D 110, 030001 (2024) © 2024 2024

SUMMARY: State-of-the-art light and electron microscopes are capable of acquiring large image datasets, but quantitatively evaluating the data often involves manually annotating structures of interest. This process is time-consuming and often a major bottleneck in the evaluation pipeline. To overcome this problem, we have introduced the Trainable Weka Segmentation (TWS), a machine learning tool that leverages a limited number of manual annotations in order to train a classifier and segment the remaining data automatically. In addition, TWS can provide unsupervised segmentation learning schemes (clustering) and can be customized to employ user-designed image features or classifiers. AVAILABILITY AND IMPLEMENTATION: TWS is distributed as open-source software as part of the Fiji image processing distribution of ImageJ at http://imagej.net/Trainable_Weka_Segmentation . CONTACT: ignacio.arganda@ehu.eus. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

Anion/cation vacancies located at different interfaces in perovskite solar cells may modify the electronic energy landscape, hampering charge extraction, and presumably contributing to the observed <italic>J–V</italic> hysteresis.

TeI, BiSe, and BiTe are helical higher-order topological insulators and propose a realistic experimental setup to detect the hinge states.

Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrodinger equations, the Kohn-Sham equations. The nontrivial part of the many-body interaction is contained in the so-called exchange-correlation potential, for which reasonably good approximations exist. Within TDDFT two regimes can be distinguished: (a) If the external time-dependent potential is "small," the complete numerical solution of the time-dependent Kohn-Sham equations can be avoided by the use of linear response theory. This is the case, e.g., for the calculation of photoabsorption spectra. (b) For a "strong" external potential, a full solution of the time-dependent Kohn-Sham equations is in order. This situation is encountered, for instance, when matter interacts with intense laser fields. In this review we give an overview of TDDFT from its theoretical foundations to several applications both in the linear and in the nonlinear regime.

Collective electronic excitations at metal surfaces are well known to play a key role in a wide spectrum of science, ranging from physics and materials science to biology. Here we focus on a theoretical description of the many-body dynamical electronic response of solids, which underlines the existence of various collective electronic excitations at metal surfaces, such as the conventional surface plasmon, multipole plasmons, and the recently predicted acoustic surface plasmon. We also review existing calculations, experimental measurements, and applications.

MOTIVATION: Mathematical morphology (MM) provides many powerful operators for processing 2D and 3D images. However, most MM plugins currently implemented for the popular ImageJ/Fiji platform are limited to the processing of 2D images. RESULTS: The MorphoLibJ library proposes a large collection of generic tools based on MM to process binary and grey-level 2D and 3D images, integrated into user-friendly plugins. We illustrate how MorphoLibJ can facilitate the exploitation of 3D images of plant tissues. AVAILABILITY AND IMPLEMENTATION: MorphoLibJ is freely available at http://imagej.net/MorphoLibJ CONTACT: david.legland@nantes.inra.frSupplementary information: Supplementary data are available at Bioinformatics online.

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

The arguments suggesting that metallic hydrogen, either as a monatomic or paired metal, should be a candidate for high temperature superconductivity are shown to apply with comparable weight to alloys of metallic hydrogen where hydrogen is a dominant constituent, for example, in the dense group IVa hydrides. The attainment of metallic states should be well within current capabilities of diamond anvil cells, but at pressures considerably lower than may be necessary for hydrogen.

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTWhat Is the Covalency of Hydrogen Bonding?Sławomir Janusz Grabowski*†‡View Author Information† Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center (DIPC) P.K. 1072, 20080 Donostia, Euskadi, Spain‡ IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Spain*E-mail: [email protected]Cite this: Chem. Rev. 2011, 111, 4, 2597–2625Publication Date (Web):February 15, 2011Publication History Received24 October 2007Published online15 February 2011Published inissue 13 April 2011https://pubs.acs.org/doi/10.1021/cr800346fhttps://doi.org/10.1021/cr800346freview-articleACS PublicationsCopyright © 2011 American Chemical SocietyRequest reuse permissionsArticle Views15444Altmetric-Citations1032LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Binding energy,Electrical energy,Electron density,Interaction energies,Noncovalent interactions Get e-Alerts

INTRODUCTION Condensed-matter systems have recently become a fertile ground for the discovery of fermionic particles and phenomena predicted in high-energy physics; examples include Majorana fermions, as well as Dirac and Weyl semimetals. However, fermions in condensed-matter systems are not constrained by Poincare symmetry. Instead, they must only respect the crystal symmetry of one of the 230 space groups. Hence, there is the potential to find and classify free fermionic excitations in solid-state systems that have no high-energy counterparts. RATIONALE The guiding principle of our classification is to find irreducible representations of the little group of lattice symmetries at high-symmetry points in the Brillouin zone (BZ) for each of the 230 space groups (SGs), the dimension of which corresponds to the number of bands that meet at the high-symmetry point. Because we are interested in systems with spin-orbit coupling, we considered only the double-valued representations, where a 2π rotation gives a minus sign. Furthermore, we considered systems with time-reversal symmetry that squares to –1. For each unconventional representation, we computed the low-energy k · p Hamiltonian near the band crossings by writing down all terms allowed by the crystal symmetry. This allows us to further differentiate the band crossings by the degeneracy along lines and planes that emanate from the high-symmetry point, and also to compute topological invariants. For point degeneracies, we computed the monopole charge of the band-crossing; for line nodes, we computed the Berry phase of loops encircling the nodes. RESULTS We found that three space groups exhibit symmetry-protected three-band crossings. In two cases, this results in a threefold degenerate point node, whereas the third case results in a line node away from the high-symmetry point. These crossings are required to have a nonzero Chern number and hence display surface Fermi arcs. However, upon applying a magnetic field, they have an unusual Landau level structure, which distinguishes them from single and double Weyl points. Under the action of spatial symmetries, these fermions transform as spin-1 particles, as a consequence of the interplay between nonsymmorphic space group symmetries and spin. Additionally, we found that six space groups can host sixfold degeneracies. Two of these consist of two threefold degeneracies with opposite chirality, forced to be degenerate by the combination of time reversal and inversion symmetry, and can be described as “sixfold Dirac points.” The other four are distinct. Furthermore, seven space groups can host eightfold degeneracies. In two cases, the eightfold degeneracies are required; all bands come in groups of eight that cross at a particular point in the BZ. These two cases also exhibit fourfold degenerate line nodes, from which other semimetals can be derived: By adding strain or a magnetic field, these line nodes split into Weyl, Dirac, or line node semimetals. For all the three-, six- and eight-band crossings, nonsymmorphic symmetries play a crucial role in protecting the band crossing. Last, we found that seven space groups may host fourfold degenerate “spin-3/2” fermions at high symmetry points. Like their spin-1 counterparts, these quasiparticles host Fermi surfaces with nonzero Chern number. Unlike the other cases we considered, however, these fermions can be stabilized by both symmorphic and nonsymmorphic symmetries. Three space groups that host these excitations also host unconventional fermions at other points in the BZ. We propose nearly 40 candidate materials that realize each type of fermion near the Fermi level, as verified with ab initio calculations. Seventeen of these have been previously synthesized in single-crystal form, whereas others have been reported in powder form. CONCLUSION We have analyzed all types of fermions that can occur in spin-orbit coupled crystals with time-reversal symmetry and explored their topological properties. We found that there are several distinct types of such unconventional excitations, which are differentiated by their degeneracies at and along high-symmetry points, lines, and surfaces. We found natural generalizations of Weyl points: three- and four-band crossings described by a simple k · S Hamiltonian, where S i is the set of spin generators in either the spin-1 or spin-3/2 representations. These points carry a Chern number and, consequently, can exhibit Fermi arc surface states. We also found excitations with six- and eightfold degeneracies. These higher-band crossings create a tunable platform to realize topological semimetals by applying an external magnetic field or strain to the fourfold degenerate line nodes. Last, we propose realizations for each species of fermion in known materials, many of which are known to exist in single-crystal form. Fermi arcs from a threefold degeneracy. Shown is the surface density of states as a function of momentum for a crystal in SG 214 with bulk threefold degeneracies that project to (0.25, 0.25) and (–0.25, –0.25). Two Fermi arcs emanate from these points, indicating that their monopole charge is 2. The arcs then merge with the surface projection of bulk states near the origin.

The physics of one-dimensional interacting bosonic systems is reviewed. Beginning with results from exactly solvable models and computational approaches, the concept of bosonic Tomonaga-Luttinger liquids relevant for one-dimensional Bose fluids is introduced, and compared with Bose-Einstein condensates existing in dimensions higher than one. The effects of various perturbations on the Tomonaga-Luttinger liquid state are discussed as well as extensions to multicomponent and out of equilibrium situations. Finally, the experimental systems that can be described in terms of models of interacting bosons in one dimension are discussed.

The optical response of ring-shaped gold nanoparticles prepared by colloidal lithography is investigated. Compared to solid gold particles of similar size, nanorings exhibit a redshifted localized surface plasmon that can be tuned over an extended wavelength range by varying the ratio of the ring thickness to its radius. The measured wavelength variation is well reproduced by numerical calculations and interpreted as originating from coupling of dipolar modes at the inner and outer surfaces of the nanorings. The electric field associated with these plasmons exhibits uniform enhancement and polarization in the ring cavity, suggesting applications in near-infrared surface-enhanced spectroscopy and sensing.

Advances in the accuracy and efficiency of first-principles electronic structure calculations have allowed detailed studies of the energetics of materials under high pressures. At the same time, improvements in the resolution of powder x-ray diffraction experiments and more sophisticated methods of data analysis have revealed the existence of many new and unexpected high-pressure phases. The most complete set of theoretical and experimental data obtained to date is for the group-IVA elements and the group-IIIA--VA and IIB--VIA compounds. Here the authors review the currently known structures and high-pressure behavior of these materials and the theoretical work that has been done on them. The capabilities of modern first-principles methods are illustrated by a full comparison with the experimental data.