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arXiv 2018年

作者： Kim, Jaeuk Zhang, Ge Stillinger, Frank H. Torquato, Salvatore Department of Physics Princeton University PrincetonNJ08544 United States Department of Physics and Astronomy University of Pennsylvania PhiladelphiaPA19104-6396 United States Department of Chemistry Princeton University PrincetonNJ08544 United States Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Collective coordinates in a many-particle system are complex Fourier components of the particle density n(x) ≡ PNj=1 δ(x − rj), and often provide useful physical insights. However, given collective coordinates, it is desirable to infer the particle coordinates via inverse transformations. In principle, a sufficiently large set of collective coordinates are equivalent to particle coordinates, but the nonlinear relation between collective and particle coordinates makes the inversion procedure highly nontrivial. Given a "target" configuration in one-dimensional Euclidean space, we investigate the minimal set of its collective coordinates that can be uniquely inverted into particle coordinates. For this purpose, we treat a finite number M of the real and/or the imaginary parts of collective coordinates of the target configuration as constraints, and then reconstruct "solution" configurations whose collective coordinates satisfy these constraints. Both theoretical and numerical investigations reveal that the number of numerically distinct solutions depends sensitively on the chosen collective-coordinate constraints and target configurations. From detailed analysis, we conclude that collective coordinates at the dN2 e smallest wavevectors is the minimal set of constraints for unique inversion, where d·e represents the ceiling function. This result provides useful groundwork to the inverse transform of collective coordinates in higher-dimensional systems. Copyright © 2018, The Authors. All rights reserved.

关键词： Inverse transforms

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Realizability-preserving DG-IMEX method for the two-moment model of fermion transport

arXiv

引用

arXiv 2018年

作者： Chu, Ran Endeve, Eirik Hauck, Cory D. Mezzacappa, Anthony Computational and Applied Mathematics Group Oak Ridge National Laboratory Oak RidgeTN37831 United States Department of Physics and Astronomy University of Tennessee KnoxvilleTN37996-1200 United States Joint Institute for Computational Sciences Oak Ridge National Laboratory Oak RidgeTN37831-6354 United States Department of Mathematics University of Tennessee KnoxvilleTN37996-1320 United States

Building on the framework of Zhang & Shu [1, 2], we develop a realizability-preserving method to simulate the transport of particles (fermions) through a background material using a two-moment model that evolves the angular moments of a phase space distribution function f. The two-moment model is closed using algebraic moment closures;e.g., as proposed by Cernohorsky & Bludman [3] and Banach & Larecki [4]. Variations of this model have recently been used to simulate neutrino transport in nuclear astrophysics applications, including core-collapse supernovae and compact binary mergers. We employ the discontinuous Galerkin (DG) method for spatial discretization (in part to capture the asymptotic diffusion limit of the model) combined with implicit-explicit (IMEX) time integration to stably bypass short timescales induced by frequent interactions between particles and the background. Appropriate care is taken to ensure the method preserves strict algebraic bounds on the evolved moments (particle density and flux) as dictated by Pauli's exclusion principle, which demands a bounded distribution function (i.e., f ∈ [0, 1]). This realizability-preserving scheme combines a suitable CFL condition, a realizability-enforcing limiter, a closure procedure based on Fermi-Dirac statistics, and an IMEX scheme whose stages can be written as a convex combination of forward Euler steps combined with a backward Euler step. The IMEX scheme is formally only first-order accurate, but works well in the diffusion limit, and - without interactions with the background - reduces to the optimal second-order strong stability-preserving explicit Runge-Kutta scheme of Shu & Osher [5]. Numerical results demonstrate the realizability-preserving properties of the scheme. We also demonstrate that the use of algebraic moment closures not based on Fermi-Dirac statistics can lead to unphysical moments in the context of fermion transport. Copyright © 2018, The Authors. All rights reserved.

关键词： Galerkin methods

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Performance of the joint LST-1 and MAGIC observations evaluated with Crab Nebula data

arXiv

引用

arXiv 2023年

作者： Abe, H. Abe, K. Abe, S. Acciari, V.A. Aguasca-Cabot, A. Agudo, I. Crespo, N. Alvarez Aniello, T. Ansoldi, S. Antonelli, L.A. Aramo, C. Arbet-Engels, A. Arcaro, C. Artero, M. Asano, K. Aubert, P. Baack, D. Babić, A. Baktash, A. Bamba, A. Larriva, A. Baquero Baroncelli, L. de Almeida, U. Barres Barrio, J.A. Batković, I. Baxter, J. González, J. Becerra Bednarek, W. Bernardini, E. Bernardos, M.I. Medrano, J. Bernete Berti, A. Besenrieder, J. Bhattacharjee, P. Biederbeck, N. Bigongiari, C. Biland, A. Bissaldi, E. Blanch, O. Bonnoli, G. Bordas, P. Bošnjak, Ž. Bulgarelli, A. Burelli, I. Burmistrov, L. Buscemi, M. Busetto, G. Ordaz, A. Campoy Cardillo, M. Caroff, S. Carosi, A. Carosi, R. Carrasco, M.S. Carretero-Castrillo, M. Cassol, F. Castro-Tirado, A.J. Cauz, D. Cerasole, D. Ceribella, G. Chai, Y. Cheng, K. Chiavassa, A. Chikawa, M. Chytka, L. Cifuentes, A. Cikota, S. Colombo, E. Contreras, J.L. Cornelia, A. Cortina, J. Costantini, H. Covino, S. D’Amico, G. D’Elia, V. Da Vela, P. Dalchenko, M. Dazzi, F. De Angelis, A. de Bony de Lavergne, M. De Lotto, B. De Lucia, M. de Menezes, R. Del Peral, L. DelPopolo, A. Deleglise, G. Delfino, M. Mendez, C. Delgado Mengual, J. Delgado Volpe, D. della Dellaiera, M. Depaoli, D. De Angelis, A. Di Piano, A. Di Pierro, F. Di Pilato, A. Di Tria, R. Di Venere, L. Dominik, R.M. Prester, D. Dominis Donini, A. Dorner, D. Doro, M. Díaz, C. Eisenberger, L. Elsässer, D. Emery, G. Escudero, J. Ramazani, V. Fallah Fariña, L. Fattorini, A. Ferrara, G. Ferrarotto, F. Fiasson, A. Foffano, L. Font, L. Coromina, L. Freixas Fröse, S. Fukami, S. Fukazawa, Y. López, R.J. Garcia Garcia, E. Garczarczyk, M. López, R.J. García Gasbarra, C. Gasparrini, D. Gasparyan, S. Gaug, M. Geyer, D. Paiva, J.G. Giesbrecht Giglietto, N. Giordano, F. Gliwny, P. Godinović, N. Grau, R. Green, D. Green, J.G. Gunji, S. Günther, P. Hackfeld, J. Hadasch, D. Hahn, A. Hashiyama, K. Hassan, T. Hayashi, K. Heckmann, L. Heller, M. Llorente, J. Herrera Hirotani, K. Hoffmann, D. Horns, D. Houles, J. Institute for Cosmic Ray Research University of Tokyo 5-1-5 Kashiwa-no-ha Chiba Kashiwa277-8582 Japan Department of Physics Tokai University 4-1-1 Kita-Kaname Kanagawa Hiratsuka259-1292 Japan Instituto de Astrofísica de Canarias Departamento de Astrofísica Universidad de La Laguna Tenerife La Laguna Spain Departament de Física Quàntica i Astrofísica Institut de Ciències del Cosmos Universitat de Barcelona IEEC-UB Martí i Franquès 1 Barcelona08028 Spain Instituto de Astrofísica de Andalucía-CSIC Glorieta de la Astronomía s/n Granada18008 Spain Grupo de Electronica Universidad Complutense de Madrid Av. Complutense s/n Madrid28040 Spain RomeI-00136 Italy INFN Sezione di Trieste Università degli studi di Udine via delle scienze 206 Udine33100 Italy Rome Italy INAF - Osservatorio Astronomico di Roma Via di Frascati 33 Monteporzio Catone00040 Italy INFN Sezione di Napoli Via Cintia ed. G Napoli80126 Italy Max-Planck-Institut für Physik Föhringer Ring 6 München80805 Germany Università di Padova INFN PadovaI-35131 Italy The Barcelona Institute of Science and Technology Campus UAB Bellaterra08193 Spain Univ. Savoie Mont Blanc CNRS Laboratoire d’Annecy de Physique des Particules - IN2P3 Annecy74000 France Department of Physics TU Dortmund University Otto-Hahn-Str. 4 Dortmund44227 Germany Zagreb10000 Croatia Universität Hamburg Institut für Experimentalphysik Luruper Chaussee 149 Hamburg22761 Germany Graduate School of Science University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo113-0033 Japan IPARCOS-UCM Instituto de Física de Partículas y del Cosmos EMFTEL Department Universidad Complutense de Madrid MadridE-28040 Spain Faculty of Science and Technology Universidad del Azuay Cuenca Ecuador INAF - Osservatorio di Astrofisica e Scienza dello spazio di Bologna Via Piero Gobetti 93/3 Bologna40129 Italy Centro Brasileiro de Pesquisas Físicas Rua Xavier Sigaud 150 RJ Rio de Janeiro22290-180 Brazil INFN Sezione di Padova

Aims. LST-1, the prototype of the Large-Sized Telescope for the upcoming Cherenkov Telescope Array Observatory, is concluding its commissioning in Observatorio del Roque de los Muchachos on the island of La Palma. The proximity of LST-1 (Large-Sized Telescope 1) to the two MAGIC (Major Atmospheric Gamma Imaging Cherenkov) telescopes permits observations of the same gamma-ray events with both systems. Methods. We describe the joint LST-1+MAGIC analysis pipeline and use simultaneous Crab Nebula observations and Monte Carlo simulations to assess the performance of the three-telescope system. The addition of the LST-1 telescope allows the recovery of events in which one of the MAGIC images is too dim to survive analysis quality cuts. Results. Thanks to the resulting increase in the collection area and stronger background rejection, we find a significant improvement in sensitivity, allowing the detection of 30% weaker fluxes in the energy range between 200 GeV and 3 TeV. The spectrum of the Crab Nebula, reconstructed in the energy range ∼60 GeV to ∼10 TeV, is in agreement with previous measurements. Copyright © 2023, The Authors. All rights reserved.

关键词： Telescopes

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Hyperuniformity of quasicrystals

引用

Physical Review B 2017年第5期95卷 054119-054119页

作者： Erdal C. Oğuz Joshua E. S. Socolar Paul J. Steinhardt Salvatore Torquato Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08540 USA

Hyperuniform systems, which include crystals, quasicrystals, and special disordered systems, have attracted considerable recent attention, but rigorous analyses of the hyperuniformity of quasicrystals have been lacking because the support of the spectral intensity is dense and discontinuous. We employ the integrated spectral intensity Z(k) to quantitatively characterize the hyperuniformity of quasicrystalline point sets generated by projection methods. The scaling of Z(k) as k tends to zero is computed for one-dimensional quasicrystals and shown to be consistent with independent calculations of the variance, σ2(R), in the number of points contained in an interval of length 2R. We find that one-dimensional quasicrystals produced by projection from a two-dimensional lattice onto a line of slope 1/τ fall into distinct classes determined by the width of the projection window. For a countable dense set of widths, Z(k)∼k4; for all others, Z(k)∼k2. This distinction suggests that measures of hyperuniformity define new classes of quasicrystals in higher dimensions as well.

关键词： Microstructure Structural properties

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Web-Based Comprehensive Assessment for Postpartum Care using Rule-Based Algorithm

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Journal of physics: Conference Series 2019年第1期1179卷

作者： S Mujahidah S Suryono M N Widyawati Department of Midwifery STIKES Karya Husada Semarang Indonesia Postgraduate Program in Applied Midwifery Science Poltekkes Kemenkes Semarang Indonesia Department of Physics Faculty of Mathematics and Natural Sciences Universitas Diponegoro Indonesia

Administration of postpartum care has been performed in line with health care standards. Unfortunately the health service medical record data is still *** results in delays in establishing a diagnosis and providing therapy which results in a worsening of the postpartum mother's *** paper proposes a web-based information system that may become one solution in solving the remaining issues in postpartum care. The system developed here is expected to improve health care quality with better data completion of postpartum mothers and access to them. The system developed here is web-based, in that it applies the rule-based artificial intelligence system. Input of the system are results of physical examination performed by medical professionals. Then processed using the rule-based algorithm to produce diagnosis and proper recommendation. This research is quasi-experimental using posttest only with control group. There were 40 were categorized into intervention group (n=20) who used the information system and control group (n=20) who used the present system endorsed by the government.. The rule-based algorithm in the information system uses validation from experts. Results show that the information system developed here is capable of solving the issue of incomprehensive data, as well as effectiveness in providing postpartum care.

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thornado-transport: IMEX schemes for two-moment neutrino transport respecting Fermi-Dirac statistics

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Journal of physics: Conference Series 2019年第1期1225卷

作者： Ran Chu Eirik Endeve Cory D. Hauck Anthony Mezzacappa Bronson Messer Department of Physics and Astronomy University of Tennessee Knoxville TN 37996-1200 Computational and Applied Mathematics Group Oak Ridge National Laboratory Oak Ridge TN 37831 USA Department of Physics and Astronomy University of Tennessee Knoxville TN 37996-1200 and Joint Institute for Computational Sciences Oak Ridge National Laboratory Oak Ridge TN 37831 USA Computational and Applied Mathematics Group Oak Ridge National Laboratory Oak Ridge TN 37831 USA and Department of Mathematics University of Tennessee Knoxville TN 37996-1320 Department of Physics and Astronomy University of Tennessee Knoxville TN 37996-1200 and Joint Institute for Computational Sciences Oak Ridge National Laboratory Oak Ridge TN 37831 USA Scientific Computing and Theoretical Physics Groups Oak Ridge National Laboratory Oak Ridge TN 37831 USA and Department of Physics and Astronomy University of Tennessee Knoxville TN 37996-1200

We develop implicit-explicit (IMEX) schemes for neutrino transport in a background material in the context of a two-moment model that evolves the angular moments of a neutrino phase-space distribution function. Considering the upper and lower bounds that are introduced by Pauli's exclusion principle on the moments, an algebraic moment closure based on Fermi-Dirac statistics and a convex-invariant time integrator both are demanded. A finite-volume/first-order discontinuous Galerkin(DG) method is used to illustrate how an algebraic moment closure based on Fermi-Dirac statistics is needed to satisfy the bounds. Several algebraic closures are compared with these bounds in mind, and the Cernohorsky and Bludman closure, which satisfies the bounds, is chosen for our IMEX schemes. For the convex-invariant time integrator, two IMEX schemes named PD-ARS have been proposed. PD-ARS denotes a convex-invariant IMEX Runge-Kutta scheme that is high-order accurate in the streaming limit, and works well in the diffusion limit. Our two PD-ARS schemes use second-and third-order, explicit, strong-stability-preserving Runge-Kutta methods as their explicit part, respectively, and therefore are second-and third-order accurate in the streaming limit, respectively. The accuracy and convex-invariance of our PD-ARS schemes are demonstrated in the numerical tests with a third-order DG method for spatial discretization and a simple Lax-Friedrichs flux. The method has been implemented in our high-order neutrino-radiation hydrodynamics (thornado) toolkit. We show preliminary results employing tabulated neutrino opacities.

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The Weyl-Heisenberg ensemble: Statistical mechanics meets time-frequency analysis

The Weyl-Heisenberg ensemble: Statistical mechanics meets ti...

引用

International Conference on Sampling Theory and Applications

作者： Luis Daniel Abreu Joao Pereira Jose Luis Romero Salvatore Torquato Austrian Academy of Sciences Acoustics Research Institute Program in Applied and Computational Mathematics Princeton University Department of Chemistry Princeton Materials Institute and Program in Applied and Computational Mathematics Princeton University

ISBN: (纸本)9781538615669

We present our recent work on the Weyl-Heisenberg ensemble and its statistical properties [4]. The WH ensemble is a class of determinantal point processes associated with the Schrodinger representation of the Heisenberg group. As a special example, WH ensembles include a multi-layer extension of the Ginibre ensemble modeling the distribution of electrons in higher Landau levels. We describe the hyperuniformity of WH ensembles, which characterizes a state of matter for which (scaled) density fluctuations diminish towards zero at the largest length scales. Our approach is based on methods from time-frequency analysis. We introduce the main results from [4] highlighting time-frequency techniques and connections to the theory of polyanalytic functions, and also present some small extensions.

关键词： Weyl-Heisenberg ensemble Hyperuniformity Higher Landau levels Disorder Fluctuations

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Galactic transient sources with the Cherenkov Telescope Array

arXiv

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arXiv 2024年

作者： Abe, K. Abe, S. Abhir, J. Abhishek, A. Acero, F. Acharyya, A. Adam, R. Aguasca-Cabot, A. Agudo, I. Aguirre-Santaella, A. Alfaro, J. Alfaro, R. Alvarez-Crespo, N. Batista, R. Alves Amans, J.-P. Amato, E. Ambrosi, G. Ambrosino, F. Angüner, E.O. Antonelli, L.A. Aramo, C. Arcaro, C. Arnesen, T.T.H. Asano, K. Ascasibar, Y. Aschersleben, J. Ashkar, H. Stuani, L. Augusto Baack, D. Backes, M. Balazs, C. Balbo, M. Larriva, A. Baquero Martins, V. Barbosa de Almeida, U. Barres Barrio, J.A. Barrios-Jiménez, L. Batković, I. Batzofin, R. Baxter, J. González, J. Becerra Tjus, J. Becker Belmont, R. Benbow, W. Bernete, J. Bernlöhr, K. Berti, A. Bertucci, B. Beshley, V. Bhattacharjee, P. Bhattacharyya, S. Bigongiari, C. Bissaldi, E. Blanch, O. Blazek, J. Bocchino, F. Boisson, C. Bolmont, J. Bonnoli, G. Bonollo, A. Bordas, P. Bosnjak, Z. Bottacini, E. Böttcher, M. Bradascio, F. Bronzini, E. Brown, A.M. Brunelli, G. Bulgarelli, A. Burelli, I. Burger-Scheidlin, C. Burmistrov, L. Burton, M. Buscemi, M. Cailleux, J. Campoy-Ordaz, A. Cantlay, B.K. Capasso, G. Caproni, A. Capuzzo-Dolcetta, R. Caraveo, P. Caroff, S. Carosi, A. Carosi, R. Carquin, E. Carrasco, M.-S. Cascone, E. Cassol, F. Castaldini, L. Castrejon, N. Castro-Tirado, A.J. Cerasole, D. Ceribella, G. Cerruti, M. Chadwick, P.M. Chaty, S. Chen, A.W. Chernyakova, M. Chiavassa, A. Chudoba, J. Chytka, L. Cicciari, G.M. Cifuentes, A. Araujo, C.H. Coimbra Colapietro, M. Conforti, V. Contreras, J.L. Cortina, J. Costa, A. Costantini, H. Cotter, G. Cristofari, P. Cuevas, O. Curtis-Ginsberg, Z. D’Aì, A. D’Amico, G. D’Ammando, F. Dai, S. Dazzi, F. de Lavergne, M. de Bony De Caprio, V. De Cesare, G. Laadim, F. De Frondat Pino, E.M. de Gouveia Dal De Lotto, B. De Lucia, M. de Martino, D. de Menezes, R. de Naurois, M. Wilhelmi, E. de Ona de Souza, V. del Peral, L. del Valle, M.V. Delgado, C. Dell’aiera, M. Valle, M. Della Volpe, D. della Depaoli, D. Devin, J. Di Girolamo, T. Di Piano, A. Di Pierro, F. Di Tria, R. Di Venere, L. Diebold, S. Dima, R. Dinesh, A. Department of Physics Tokai University 4-1-1 Kita-Kaname Kanagawa Hiratsuka259-1292 Japan Institute for Cosmic Ray Research University of Tokyo 5-1-5 Kashiwa-no-ha Chiba Kashiwa277-8582 Japan ETH Zürich Institute for Particle Physics and Astrophysics Otto-Stern-Weg 5 Zürich8093 Switzerland Sezione di Fisica Via Roma 56 Siena53100 Italy Université Paris-Saclay Université Paris Cité CEA CNRS AIM Gif-sur-YvetteF-91191 Cedex France FSLAC IRL 2009 CNRS/IAC Tenerife La Laguna Spain University of Alabama Tuscaloosa Department of Physics and Astronomy Gallalee Hall Box 870324 TuscaloosaAL35487-0324 United States Université Côte d’Azur Observatoire de la Côte d’Azur CNRS Laboratoire Lagrange France Laboratoire Leprince-Ringuet CNRS IN2P3 École polytechnique Institut Polytechnique de Paris Palaiseau91120 France Departament de Física Quàntica i Astrofísica Institut de Ciències del Cosmos Universitat de Barcelona IEEC-UB Martí i Franquès 1 Barcelona08028 Spain Instituto de Astrofísica de Andalucía-CSIC Glorieta de la Astronomía s/n Granada18008 Spain Institute for Computational Cosmology Department of Physics Durham University South Road DurhamDH1 3LE United Kingdom Pontificia Universidad Católica de Chile Av. Libertador Bernardo O’Higgins 340 Santiago Chile Universidad Nacional Autónoma de México Delegación Coyoacán Ciudad de México04510 Mexico IPARCOS-UCM Instituto de Física de Partículas y del Cosmos EMFTEL Department Universidad Complutense de Madrid MadridE-28040 Spain Instituto de Física Teórica UAM CSIC Departamento de Física Teórica Universidad Autónoma de Madrid Campus de Cantoblanco UAM c/ Nicolás Cabrera 13-15 Madrid28049 Spain LUTH GEPI and LERMA Observatoire de Paris Université PSL Université Paris Cité CNRS 5 place Jules Janssen Meudon92190 France INAF - Osservatorio Astrofisico di Arcetri Largo E. Fermi 5 Firenze50125 Italy INFN Sezione di Perugia Università degli Studi di Perugia Via A. Pascoli Perug

A wide variety of Galactic sources show transient emission at soft and hard X-ray energies: low-mass and high-mass X-ray binaries containing compact objects (e.g., novae, microquasars, transitional millisecond pulsars, supergiant fast X-ray transients), isolated neutron stars exhibiting extreme variability as magnetars as well as pulsar wind nebulae. Although most of them can show emission up to MeV and/or GeV energies, many have not yet been detected in the TeV domain by Imaging Atmospheric Cherenkov Telescopes. In this paper, we explore the feasibility of detecting new Galactic transients with the Cherenkov Telescope Array (CTA) and the prospects for studying them with Target of Opportunity observations. We show that CTA will likely detect new sources in the TeV regime, such as the massive microquasars in the Cygnus region, low-mass X-ray binaries with low-viewing angle, flaring emission from the Crab pulsar-wind nebula or other novae explosions, among others. We also discuss the multi-wavelength synergies with other instruments and large astronomical facilities. © 2024, CC BY.

关键词： Gamma rays

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Low-temperature electron-phonon interaction of quantum emitters in hexagonal boron nitride

arXiv

引用

arXiv 2019年

作者： Grosso, Gabriele Moon, Hyowon Ciccarino, Christopher J. Flick, Johannes Mendelson, Noah Toth, Milos Aharonovich, Igor Narang, Prineha Englund, Dirk R. Advanced Science Research Center City University of New York Photonics Initiative New YorkNY United States Physics Program Graduate Center City University of New York New YorkNY United States Department of Electrical Engineering and Computer Science Massachusetts Institute of Technology CambridgeMA United States John A. Paulson School of Engineering and Applied Sciences Harvard University CambridgeMA United States School of Mathematical and Physical Sciences University of Technology Sydney UltimoNSW2007 Australia Center for Computational Quantum Physics Flatiron Institute New YorkNY United States

关键词： Electron-phonon interactions

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Understanding the origin of bandgap problem in transition and post-transition metal oxides

arXiv

引用

arXiv 2018年

作者： Tan, Hengxin Liu, Haitao Li, Yuanchang Duan, Wenhui Zhang, Shengbai State Key Laboratory of Low-Dimensional Quantum Physics and Collaborative Innovation Center of Quantum Matter Department of Physics Tsinghua University Beijing100084 China Institute of Applied Physics and Computational Mathematics PO Box 8009 Beijing100088 China Advanced Research Institute of Multidisciplinary Science Beijing Institute of Technology Beijing100081 China Institute for Advanced Study Tsinghua University Beijing100084 China Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute TroyNY12180 United States

Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles approaches still suffer various drawbacks. Here we present a hierarchical-hybrid functional approach built on the use of pseudopotentials. The key is to introduce a discontinuity in the exchange functional between core and valence electrons. It allows for treating the localization errors of sp and d electrons differently, which have been known to be an important source of error for the band structure. Using ZnO as a prototype, we show the approach is successful in simultaneously reproducing the band gap and d-band position. Remarkably, the same approach, without having to change the hybrid mixing parameters from those of Zn, works reasonably well for other binary 3d transition and post-transition metal oxides across board. Our findings point to a new direction of systematically improving the exchange functional in first-principles calculations. Copyright © 2018, The Authors. All rights reserved.

关键词： Transition metal oxides

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