The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

Abstract

First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb potential near the nucleus is replaced by a smoother expression. The norm-conserving pseudopotential was the first successful method to apply these approximations in a fully ab initio way. Later on, more efficient and more exact approaches were developed based on the ultrasoft and the projector augmented wave formalisms. These formalisms are however more complex and developing new features in these frameworks is usually more difficult than in the norm-conserving framework. Most of the existing tables of norm- conserving pseudopotentials, generated long ago, do not include the latest developments, are not systematically tested or are not designed primarily for high accuracy. In this paper, we present our PseudoDojo framework for developing and testing full tables of pseudopotentials, and demonstrate it with a new table generated with the ONCVPSP approach. The PseudoDojo is an open source project, building on the AbiPy package, for developing and systematically testing pseudopotentials. At present it contains 7 different batteries of tests executed with ABINIT, which are performed as a function of the energy cutoff. The results of these tests are then used to provide hints for the energy cutoff for actual production calculations. Our final set contains 141 pseudopotentials split into a standard and a stringent accuracy table. In total around 70.000 calculations were performed to test the pseudopotentials. The process of developing the final table led to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotentials. ...

abstract truncated, 17 pages, 25 figures, 8 tables

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• Band alignment of monolayer CaP${}_3$, CaAs${}_3$, BaAs${}_3$ and the role of $p$-$d$ orbital interactions in the formation of conduction band minima
• Generalized relation between electromechanical responses at fixed voltage and fixed electric field
• Thermal topological phase transition in SnTe from \emph{ab-initio} calculations
• Evolution of lattice, spin, and charge properties across the phase diagram of FeSe${}_{1-x}$S${}_x$
• Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
• Graphendofullerene: a novel molecular two-dimensional ferromagnet
• Pressure Dependence of Electronic, Vibrational and Optical Properties of wurtzite-Boron Nitride
• Quantifying multi-point ordering in alloys
• Voltage-dependent first-principles simulation of insertion of chloride ions into Al/Al${}_2$O${}_3$ interfaces using the Quantum Continuum Approximation
• Switchable Skyrmion-Antiskyrmion Tubes in Rhombohedral BaTiO${}_3$ and Related Materials
• A complementary screening for quantum spin Hall insulators in 2D exfoliable materials
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Quantification of electronic asymmetry: chirality and axiality in solids
• Spin gapped metals: A novel class of materials for multifunctional spintronic devices
• Facilities and practices for linear response Hubbard parameters U and J in Abinit
• Thermal robustness of the quantum spin Hall phase in monolayer WTe${}_2$
• Computational and Experimental Investigation of Chiral and Achiral 2D Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties
• High-order van Hove singularities and nematic instability in the kagome superconductor CsTi${}_3$Bi${}_5$
• Inverse Faraday effect in 3d, 4d, and 5d transition metals
• Phonon propagation scale and nanoscale order in vitreous silica from Raman spectroscopy
• Phonon-limited carrier transport in the Weyl semimetal TaAs
• Predominant Electronic Order Parameter for Structural Chirality -- Role of Spinless Electronic Toroidal Multipoles
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers
• Valley-polarization and stable triplet exciton formation in 2D lateral heterostrcuture of hBN-kagome and graphene
• Lattice-distortion couplings in antiferroelectric perovskite $\mathrm{AgNb}{\mathrm{O}}_3$ and comparison with $\mathrm{PbZr}{\mathrm{O}}_3$
• Crystal structures and high-temperature superconductivity in molybdenum-hydrogen binary system under high pressure
• Divergent electrostriction at ferroelectric phase transitions: example of strain-induced ferroelectiricty in KTaO3
• Ab-initio Van der Waals electrodynamics: polaritons and electron scattering from plasmons and phonons in BN-capped graphene
• Localized State-Induced Enhanced Intrinsic Phonon-Free Optical Transition in Silicon Nanocrystals
• Polarons in the Cubic Generalized Fröhlich Model: Spontaneous Symmetry Breaking
• The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO${}_3$ perovskites
• Implementation of the hybrid exchange-correlation functionals in the SIESTA code
• Approximations in first-principles volumetric thermal expansion determination
• Implications of the electron-phonon coupling in CuPb${}_9$(PO${}_4$)${}_6$O for superconductivity: an \textit{ab initio} study
• Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter, and Hot Dense Plasma
• Optical properties of orthorhombic germanium sulfide: Unveiling the Anisotropic Nature of Wannier Exciton
• Electronic structure of boron and aluminum $\delta$-doped layers in silicon
• Infrared spectroscopy study of kagome material CsTi${}_3$Bi${}_5$
• Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
• Comparative Analysis of Tight-Binding models for Transition Metal Dichalcogenides
• Charge quenching at defect states in transition metal dichalcogenide-graphene van der Waals heterobilayers
• Inhomogeneous Electric Fields for Precise Control and Displacement of Polar Textures
• Hund flat band in a frustrated spinel oxide
• A real-time approach to frequency-mixing spectroscopies: application to sum and difference frequency generation in two-dimensional crystals
• Predicting electronic screening for fast Koopmans spectral functional calculations
• Lattice dynamics and spin-phonon coupling in the kagome spin ice HoAgGe
• Strain dependence of the Bloch domain component in 180${}^{\circ }$ domains in bulk PbTiO${}_3$ from first-principles
• Ferroelectric Properties and Topological Polar Textures of PbTiO${}_3$ from a Second-Principles Open-Source Interatomic Potential
• Dominant two-dimensional electron-phonon interactions in the bulk Dirac semimetal Na3Bi
• MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
• A many-body perturbation theory approach to energy band alignment at the crystalline tetracene-silicon interface
• Non-linear hybrid surface-defect states in defective Bi${}_2$Se${}_3$
• Band gap renormalization and indirect optical absorption in MgSiN${}_2$ at finite temperature
• How to choose efficiently the size of the Bethe-Salpeter Equation Hamiltonian for accurate exciton calculations on supercells
• Identification of soft modes in amorphous Al${}_2$O${}_3$ via first-principles
• Dynamical response of noncollinear spin systems at constrained magnetic moments
• Anisotropic Optical Conductivity Accompanied by a Small Energy Gap in One-Dimensional Thermoelectric Telluride Ta4SiTe4
• Superconductivity in barium hydrides via incorporation of light elements
• Rationalizing doping and electronic correlations in LaFe${}_2$As${}_2$
• Phonon-mediated superconductivity in transition-metal trioxides XO3 (X = Ru, Re, Os, Ir, Pt) under pressure
• Semiconducting Electronic Structure of the Ferromagnetic Spinel $\mathbf{Hg}{\mathbf{Cr}}_2{\mathbf{Se}}_4$ Revealed by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy
• Electron-phonon-dominated charge-density-wave fluctuations in TiSe${}_2$ accessed by ultrafast nonequilibrium dynamics
• Formation of Micrometer-Sized Textured Hexagonal Silicon Crystals via Nanoindentation
• A DFT+$U$+$V$ study of pristine and oxygen-deficient HfO${}_2$ with self-consistent Hubbard parameters
• Strontium Ferrite Under Pressure: Potential Analogue to Strontium Ruthenate
• Self-consistent quasi-particle $GW$ and hybrid functional calculations for Al/InAs/Al heterojunctions: band offset and spin-orbit coupling effects
• Shift photocurrent vortices from topological polarization textures
• Variational first-principles approach to self-trapped polarons
• Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
• Jahn-Teller-like Distortion in a One-dimensional π-Conjugated Polymer
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• Sliding-induced topological transitions in bilayer biphenylene
• High-fidelity electronic structure and properties of InSb: $G_0{W}_0$ and Bayesian-optimized hybrid functionals and DFT+$U$ approaches
• Twisted bilayer graphene from first-principles: structural and electronic properties
• Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database
• DiracBilinears.jl: A package for computing Dirac bilinears in solids
• Wannier Functions Dually Localized in Space and Energy
• Oxygen sublattice disorder and valence state modulation in infinite-layer nickelate superlattices
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
• Nonlocal electrodynamics of two-dimensional anisotropic magneto-plasmons
• Assessing the role of quantum effects in 2D heterophase MoTe${}_2$ field effect transistors
• Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties
• Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons
• Pathways to crystal chirality An algorithm to identify new displacive chiral phase transitions
• Resonant X-ray spectroscopies on Chromium $3\text{d}$ orbitals in CrSBr
• On Simulating Thin-Film Processes at the Atomic Scale Using Machine Learned Force Fields
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• Magnetic-field-induced electronic instability of Weyl-like fermions in compressed black phosphorus
• Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping
• Comment on "Ab initio calculation of the shift photocurrent by Wannier interpolation"
• Selective incorporation of antimony into gallium nitride
• Understanding electronic excited states in BiFeO${}_3$ via ab initio calculations and symmetry analysis
• INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory
• Theoretical study on the possibility of high $T_c$ s$\pm$-wave superconductivity in the heavily hole-doped infinite layer nickelates
• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition
• Wavefunction textures in twisted bilayer graphene from first principles
• Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
• Validation of constant mean free path and relaxation time approximations for metal resistivity: explicit treatment of electron-phonon interactions
• Photo-physics and electronic structure of lateral graphene/MoS2 and metal/MoS2 junctions
• New tool for extraction of ${}^{187}$Os Mössbauer parameters with biologically relevant detection sensitivity
• Suitability of available interatomic potentials for Sn to model its 2D allotropes
• Conductive metal oxide and hafnium oxide bilayer ReRAM: an ab initio study
• OnionVQE Optimization Strategy for Ground State Preparation on NISQ Devices
• Dirac bilinears in condensed matter physics: Relativistic correction for observables and conjugate electromagnetic fields
• The Isotope Effect and Critical Magnetic Fields of Superconducting YH${}_6$: A Migdal-Eliashberg Theory Approach
• Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory
• A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics
• Control of 2D plasmons in the topological insulator Bi2Se3 with highly crystalline C60 overlayers
• Chemical bonding in large systems using projected population analysis from real-space density functional theory calculations
• Ab initio study of Proximity-Induced Superconductivity in PbTe/Pb heterostructures
• Rototranslational sum rules for nuclear dynamics via traveling pseudopotentials
• Externally controlled and switchable 2D electron gas at the Rashba interface between ferroelectrics and heavy $d$ metals
• Electrically tunable stacking domains and ferroelectricity in moiré superlattices
• Cubic BeB${}_2$: A metastable $p$-type conductive material from first principles
• Pressure and doping effects on the electronic structure and magnetism of the single-layer nickelate La${}_2$NiO${}_4$
• Theory of subcycle time-resolved photoemission: application to terahertz photodressing in graphene
• First-Principles Insights into Excitonic and Electron-Phonon Effects in van der Waals Heterostructures
• Positivity Preserving Density Matrix Minimization at Finite Temperatures via Square Root
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
• General ab initio framework for electronic-order-induced lattice-dynamics symmetry breaking
• Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters
• Enhanced Curie temperature and room-temperature 50-nm skyrmions achieved in hexagonal ferromagnet Mn5Ge3+x synthesized via a high-pressure method
• First-principles study of bulk stacking, $J_{\mathrm{eff}}$ picture, magnetic Hamiltonian, $g$ factors, and structural distortions of $\alpha$-RuCl${}_3$
• Free-carrier screening unlocks high electron mobility in ultrawide bandgap semiconductor CaSnO${}_3$
• Unraveling the role of disorder in the electronic structure of high entropy alloys
• Systematic evolution of superconducting pairing strength and Seebeck coefficients in correlated infinite-layer La${}_{1-x}$Sr${}_x$NiO${}_2$
• Local-density correlation functional from the force-balance equation
• The rich structural, electronic and bonding landscape of 1$T$-type TaTe${}_2$ single-layers
• First-principles study of electronic and optical properties in 1-D oligomeric derivatives of telomestatin
• Potential-tuned magnetic switches and half-metallicity transition in zigzag graphene nanoribbons
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• Electronic Properties and Interlayer Interactions in Antimony Oxide Homo- and Heterobilayers
• Assessing the Influence of d-Orbital Radius on the Formation of Localized Photogenerated States in Corundum Metal Oxides
• Flipping of electronic spins in BiFeO${}_3$ via chiral $d-d$ excitations
• Emergent surface resonance from charge density wave symmetry breaking in TiSe2
• Electronic Coherence Evolution at the Nearly Commensurate Incommensurate CDW Boundary of 1T-TaS2
• Implementation of time-dependent Hartree-Fock in real space
• Reflectance spectral studies of spark plasma sintered tungsten carbide pellet
• Interlayer coupling driven stabilization and superconductivity in bilayer CoTe${}_2$
• Zero Indirect Band Gap and Flat Bands in a Niobium Oxyiodide Cluster Material
• Electronic structure theory of H${}_3$S: Plane-wave-like valence states, density-of-states peak and its guaranteed proximity to the Fermi level
• Score-based diffusion models for accurate crystal-structure inpainting and reconstruction of hydrogen positions
• Nonlocal and nonlinear plasmonics in atomically thin heterostructures
• Two-dimensional helical superconductivity and gapless superconducting edge modes in the 1T${}^{\prime }$-WS${}_2$/2H-WS${}_2$ heterophase bilayer
• Chiral orbital/spin textures and Edelstein effects in monolayer Janus TMDs
• Robust structural superlubricity of twisted graphene bilayer and domain walls between commensurate moiré pattern domains from first-principles calculations
• First-principles evidence for conventional superconductivity in a quasicrystal approximant
• Local-moment magnetism in Mn-based pnictides
• Two topological phases in exchange alternating spin-1 nanographene chains
• Accelerated Discovery of Topological Conductors for Nanoscale Interconnects
• Phonon-assisted photoluminescence of bilayer MoS${}_2$ from first principles
• Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi${}_4$I${}_4$
• Computation of the expectation value of the spin operator ${\hat{S}}^2$ for the Spin-Flip Bethe-Salpeter Equation
• Symmetries in zero and finite center-of-mass momenta excitons
• Exact long-range dielectric screening and interatomic force constants in quasi-2D crystals
• Theory of tunnel magnetoresistance in magnetic tunnel junctions with hexagonal boron nitride barriers: mechanism and application to ferromagnetic alloy electrodes
• Multi-Gap superconductivity in HgS under pressure
• A full gap above the Fermi level: the charge density wave of monolayer VS2
• Electronic and structural properties of Rh- and Pd-based kagome layered shandites from first principles
• Conformational change-modulated spin transport at the single-molecule level in carbon systems --Invited for the Third Carbon Special Topic
• Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
• Importance of Non-Adiabatic Effects on Kohn Anomalies in 1D metals
• Origin of ferroelectric domain wall alignment with surface trenches in ultrathin films
• Synthesis of Murunskite Single Crystals: A Bridge Between Cuprates and Pnictides
• High-throughput study of kagome compounds in the AV3Sb5 family
• Anisotropy effects on the critical magnetic field in CaC${}_6$ superconductor
• Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: a comprehensive density functional benchmark study
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• A model for atomic precision p-type doping with diborane on Si(100)-2$\times$1
• A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
• Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions
• Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces
• Magnetically tuned topological phase in graphene nanoribbon heterojunctions
• Nodal-line driven anomalous susceptibility in ZrSiS
• Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• Phonon assisted light absorption and emission in cubic-Boron Nitride
• Unconventional bright ground-state excitons in monolayer TiI${}_2$ from first-principles calculations
• Symmetry-protected topological polarons
• First-principles study of the bandgap renormalization and optical property of $\beta$-LiGaO${}_2$
• High-$T_{\mathrm{c}}$ Ag${}_x$BC and Cu${}_x$BC superconductors accessible via topochemical reactions
• Electron correlation in semiconductors and insulators via symbolic regression
• $\text{express}$: extensible, high-level workflows for swifter $\text{ab initio}$ materials modeling