Quantum ESPRESSO toward the exascale

Abstract

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, from laptops to massively parallel computers, as well as for the breadth of its applications. In this paper we present a motivation and brief review of the ongoing effort to port Quantum ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way towards exascale computing.

References in corpus (28)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Wannier90 as a community code: new features and applications
• Pseudopotentials for high-throughput DFT calculations
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• Precision and efficiency in solid-state pseudopotential calculations
• AiiDA: Automated Interactive Infrastructure and Database for Computational Science
• Many-body perturbation theory calculations using the yambo code
• i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
• Hubbard parameters from density-functional perturbation theory
• Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
• QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
• Turbo charging time-dependent density-functional theory with Lanczos chains
• A new and efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy
• Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
• Kubo-Greenwood Electrical Conductivity Formulation and Implementation for Projector Augmented Wave Datasets
• turboEELS -- A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
• Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
• turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
• Electron energy-loss and inelastic X-ray scattering cross sections from time-dependent density-functional perturbation theory
• Tuning and optimization for a variety of many-core architectures without changing a single line of implementation code using the Alpaka library
• Spin dynamics from time-dependent density functional perturbation theory
• Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
• Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case

Cited by in corpus (332)

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• Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory
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• Unexpected Electron Transport Suppression in a Heterostructures Graphene MoS2 Multiple Field-Effect Transistor Architecture
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• Increasing the mobility and power-electronics figure of merit of AlGaN with atomically thin AlN/GaN digital-alloy superlattices
• Observation of gapless nodal-line states in NdSbTe
• Data-driven Design of High Pressure Hydride Superconductors using DFT and Deep Learning
• Optical and thermal characterization of a group-III nitride semiconductor membrane by microphotoluminescence spectroscopy and Raman thermometry
• Automated mixing of maximally localized Wannier functions into target manifolds
• Misfit layer compounds as ultra-tunable field effect transistors: from charge transfer control to emergent superconductivity
• Screening in a two-band model for superconducting infinite-layer nickelate
• Generator of Neural Network Potential for Molecular Dynamics: Constructing Robust and Accurate Potentials with Active Learning for Nanosecond-scale Simulations
• Tunable electronic and magnetic properties of thin Nb${}_3$I${}_8$ nanofilms: interplay between strain and thickness
• Flat-band optical phonons in twisted bilayer graphene
• Xsorb: a software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface
• Polaronic Optical Transitions in Hematite ($\alpha -F{e}_2{O}_3$) Revealed by First-Principles Electron-Phonon Coupling
• Advances in Quantum Defect Embedding Theory
• High-pressure synthesis of superconducting Sn${}_3$S${}_4$ using diamond anvil cell with boron-doped diamond heater
• Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials
• Magneto-optical Kerr spectra of gold induced by spin accumulation
• Superconductivity of $\beta$-Gallium
• Intrinsic control of interlayer exciton generation rate in van der Waals materials via Janus layers
• Anisotropic spin-polarized conductivity in collinear altermagnets
• Topological and nodal superconductor kagome magnesium triboride
• Hybridization driving distortions and multiferroicity in rare-earth nickelates
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$
• Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses
• Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
• IsoME: Streamlining High-Precision Eliashberg Calculations
• Ultrafast creation of a light induced semimetallic state in strongly excited 1T-TiSe${}_2$
• Ab initio analysis for initial process of Joule heating in semiconductors
• First Principles Prediction Unveils High-T${}_c$ Superconductivity in YSc${}_2$H${}_{24}$ Cage Structures
• First-principles Calculations of Raman and Infrared Spectroscopy For Phase Identification and Strain Calibration of Hafnia
• Real-space Green's function approach for x-ray spectra at finite temperature
• Principal deuterium Hugoniot via Quantum Monte Carlo and $\Delta$-learning
• High-throughput screening for boride superconductors
• First-Principles Framework for the Prediction of Intersystem Crossing Rates in Spin Defects: The Role of Electron Correlation
• Higher-order topological and nodal superconducting transition-metal sulfides MS (M = Nb and Ta)
• Predicting hot-electron free energies from ground-state data
• Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function
• Optical absorption and photoluminescence of single layer boron nitride from a first principles cumulant approach
• MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
• Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond
• DFT+DMFT study of exchange interactions in cobalt and their implications for the competition of hcp and fcc phases
• Calculation of the energies of the multideterminant states of the nitrogen vacancy center in diamond with quantum Monte Carlo
• Electron transport and scattering mechanisms in ferromagnetic monolayer Fe${}_3$GeTe${}_2$
• Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene
• QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
• Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
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• Electronic structure in a rare-earth based nodal-line semimetal candidate PrSbTe
• The role of electron correlations in the electronic structure of putative Chern magnet TbMn${}_6$Sn${}_6$
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• Superconductivity with a Violation of Pauli Limit and Evidences for Multigap in $\eta$-Carbide type Ti${}_4$Ir${}_2$O
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• Carrier confinement and alloy disorder exacerbate Auger-Meitner recombination in AlGaN ultraviolet light-emitting diodes
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• Electronic and magnetic properties of the topological semimetal SmMg${}_2$Bi${}_2$
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• Lattice dynamics effects on the magnetocrystalline anisotropy energy: application to MnBi
• A first-principles calculation of electron-phonon interactions for the ${\text{C}}_2{\text{C}}_{\text{N}}$ and ${\text{V}}_{\text{N}}{\text{N}}_{\text{B}}$ defects in hexagonal boron nitride
• First-principles study of the gap in the spin excitation spectrum of the CrI${}_3$ honeycomb ferromagnet
• Ultrafast all-optical manipulation of the charge-density-wave in VTe${}_2$
• Thermofield theory for finite-temperature electronic structure
• Applying the Liouville-Lanczos Method of Time-Dependent Density-Functional Theory to Warm Dense Matter
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• Atomic-scale imaging of emergent order at a magnetic-field-induced Lifshitz transition
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• Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
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• Emergence of Superconductivity at 20 K in Th${}_3$P${}_4$-type In${}_{3-x}$S${}_4$ Synthesized by Diamond Anvil Cell with Boron-doped Diamond Electrodes
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• Momentum-Resolved Electronic Structure and Orbital Hybridization in the Layered Antiferromagnet CrPS${}_4$
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• Design for telecom-wavelength quantum emitters in silicon based on alkali-metal-saturated vacancy complexes
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• Experimental electronic structure of the mineral superconductor covellite CuS
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• Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange
• Interfacial superconductivity in the type-III heterostructure SnSe${}_2$/PtTe${}_2$
• Electronic structure of liquid xenon in the context of light dark matter direct detection
• Brightening dark excitons and trions in systems with a Mexican-hat energy dispersion: example of InSe
• Magnetic phase diagram of the austenitic Mn-rich Ni-Mn-(In,Sn) Heusler alloys
• Thermoelectric transport properties of the quasi-one-dimensional dimer-Mott insulator ${\beta }^{\prime }$-(BEDT-TTF)${}_2$ICl${}_2$
• Designing a polymerized phenalenyl tessellation molecule to realize a super-honeycomb antiferromagnetic S = 3/2 spin system
• Hydrogen and Deuterium Tunneling in Niobium
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
• Impact of the out-of-plane conductivity on spin transport evaluation in a van der Waals material
• Revealing the intrinsic electronic structure and complex fermiology of YRu2Si2 using angle-resolved photoemission spectroscopy
• Impact of hole-doping on the thermoelectric properties of pyrite FeS2
• Semiconductor Bloch equations in Wannier gauge with well-behaved dephasing
• Strain-induced exciton mobility in layered WS2 from first principles
• Elucidating the Inter-system Crossing of the Nitrogen-Vacancy Center up to Megabar Pressures
• Two topological phases in exchange alternating spin-1 nanographene chains
• Resistivity size effect due to surface steps on ruthenium thin films computed with a realistic tight-binding model
• Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
• Importance of Non-Adiabatic Effects on Kohn Anomalies in 1D metals
• Reflectance spectral studies of spark plasma sintered tungsten carbide pellet
• Active Learning of a Neural Network Potential for Large-Scale Atomistic Simulations of Polymer Electrolyte Membranes
• Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: a comprehensive density functional benchmark study
• Relevance of long-range screening in Mott transition examined via a hydrogen lattice
• Character of Doped Holes in Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Multi-Gap superconductivity in HgS under pressure
• Direct observation of the electronic structure of even-layer puckered SnTe monolayer films on graphene
• Strain Effects on Auger-Meitner Recombination in Silicon
• The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
• Nodal-line driven anomalous susceptibility in ZrSiS
• Accelerated Discovery of Topological Conductors for Nanoscale Interconnects
• Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach
• Robust structural superlubricity of twisted graphene bilayer and domain walls between commensurate moiré pattern domains from first-principles calculations
• Ultrafast Carrier Relaxation and Second Harmonic Generation in a Higher-Fold Weyl Fermionic System PtAl
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• Observing the spatial and temporal evolution of exciton wave functions
• Pressure induced evolution of anisotropic superconductivity and Fermi surface nesting in a ternary boride
• Electron-phonon coupling in copper-substituted lead phosphate apatite
• Topology, oxidation states, and charge transport in ionic conductors
• Valley-dependent electron-phonon scattering in thermoelectric semimetal Ta${}_2$PdSe${}_6$
• Differentiating Contributions of Electrons and Phonons to the Thermoreflectance Spectra of Gold
• A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package
• The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
• Ah-SCDFT:A general approach for superconductivity with an-harmonic corrections
• Topological electronic structure of YbMg${}_2$Bi${}_2$ and CaMg${}_2$Bi${}_2$
• Assessing the Influence of d-Orbital Radius on the Formation of Localized Photogenerated States in Corundum Metal Oxides
• Stable partial dislocation complexes in GaN as charge carrier lifetime modifiers for terahertz device applications by molecular dynamics and first-principle simulations
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
• Electron correlation in semiconductors and insulators via symbolic regression