ELSI — An open infrastructure for electronic structure solvers

Yu, Victor; Campos, Carmen; Dawson, William; Garcı́a, Alberto; Havu, Ville; Hourahine, B.; Huhn, William; Jacquelin, Mathias; Jia, Weile; Keçeli, Murat; Laasner, Raul; Li, Yingzhou; Lin, Lin; Lu, Jianfeng; Moussa, Jonathan E.; Román, José E.; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Blüm, Volker

doi:10.1016/j.cpc.2020.107459

Cited by 38 publications

(28 citation statements)

References 76 publications

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“…All calculations are based on numeric atom-centered orbital (NAO) basis sets. The massively parallel simulations were assisted by the ELSI infrastructure 63,64 and ELPA eigenvalue solver 65 . Full relaxation of lattice parameters and atomic coordinates for all systems was performed with the semilocal Perdew-Burke-Ernzerhof (PBE) functional 44 plus the Tkatchenko-Scheffler (TS) pairwise dispersion scheme for van der Waals (vdW) interactions 45 .…”

Section: Discussionmentioning

confidence: 99%

Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling

et al. 2020

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Translation of chirality and asymmetry across structural motifs and length scales plays a fundamental role in nature, enabling unique functionalities in contexts ranging from biological systems to synthetic materials. Here, we introduce a structural chirality transfer across the organic–inorganic interface in two-dimensional hybrid perovskites using appropriate chiral organic cations. The preferred molecular configuration of the chiral spacer cations, R-(+)- or S-(−)-1-(1-naphthyl)ethylammonium and their asymmetric hydrogen-bonding interactions with lead bromide-based layers cause symmetry-breaking helical distortions in the inorganic layers, otherwise absent when employing a racemic mixture of organic spacers. First-principles modeling predicts a substantial bulk Rashba-Dresselhaus spin-splitting in the inorganic-derived conduction band with opposite spin textures between R- and S-hybrids due to the broken inversion symmetry and strong spin-orbit coupling. The ability to break symmetry using chirality transfer from one structural unit to another provides a synthetic design paradigm for emergent properties, including Rashba-Dresselhaus spin-polarization for hybrid perovskite spintronics and related applications.

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Section: Discussionmentioning

confidence: 99%

Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling

et al. 2020

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“…Over the past few years we have expanded the choices available to users and refined the relevant interfaces. Initially, we added support for new individual solvers as detailed below, but recently we have consolidated some of the most important functionality under a new common interface to the ELSI library of solvers 57,58 .…”

Section: G New Electronic-structure Solversmentioning

confidence: 99%

“…In addition, the ELSI interface is able to convert arbitrarily distributed dense and sparse matrices to the specification expected by the solvers, taking this burden away from the electronic structure code. A comprehensive review of the capabilities in the latest version of ELSI, including parallel solution of problems found in spinpolarized systems (two spin channels) and periodic systems (multiple k-points), scalable matrix I/O, density matrix extrapolation, iterative eigensolvers in a reverse communication interface (RCI) framework, has recently been completed 58 .…”

Section: The Elsi Interfacementioning

confidence: 99%

Siesta: Recent developments and applications

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Akhtar

et al. 2020

The Journal of Chemical Physics

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A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and free distribution has given advanced materials simulation capabilities to many groups worldwide. The core methodological scheme of SIESTA combines finite-support pseudoatomic orbitals as basis sets, norm-conserving pseudopotentials, and a real-space grid for the representation of charge density and potentials and the computation of their associated matrix elements. Here we describe the more recent implementations on top of that core scheme, which include: full spin-orbit interaction, non-repeated and multiple-contact ballistic electron transport, DFT+U and hybrid functionals, time-dependent DFT, novel reduced-scaling solvers, densityfunctional perturbation theory, efficient Van der Waals non-local density functionals, and enhanced molecular-dynamics options. In addition, a substantial effort has been made in enhancing interoperability and interfacing with other codes and utilities, such as WANNIER90 and the second-principles modelling it can be used for, an AiiDA plugin for workflow automatization, interface to Lua for steering SIESTA runs, and various postprocessing utilities. SIESTA has also been a) Electronic mail:

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“…One way of approaching this issue is to try and identify low-level, performance-critical primitives that are needed by multiple codes. These primitives can then be bundled into domain-specific libraries, such as libxc [45], libint [46], ELSI [47], SIRIUS [48], M-A-D-N-E-S-S [49], or TiledArray [50] that are ported to and optimized for the various accelerator architectures by HPC specialists.…”

Section: Discussionmentioning

confidence: 99%