The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
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Summary
The PseudoDojo framework for developing and testing full tables of pseudopotentials is presented, and a new table generated with the ONCVPSP approach is demonstrated, leading 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 pseudopotential.
- Type
- article
- Published
- 2017-10-27
- Cited by
- 2,063
- References
- 39
- Access
- Open access
- OpenAlex
- https://openalex.org/W2767044503
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:207001535
Keywords
Pseudopotential, Rotation formalisms in three dimensions, Cutoff, Computer science, Norm (philosophy)
References
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- Analysis of separable potentials.
- Pseudopotentials that work: From H to Pu
- Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
- Predictive GW calculations using plane waves and pseudopotentials
- Effect of semicore orbitals on the electronic band gaps of Si, Ge, and GaAs within the GW approximation
- Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
- Restoring the density-gradient expansion for exchange in solids and surfaces.
- Optimized norm-conserving Vanderbilt pseudopotentials
- Nonlinear ionic pseudopotentials in spin-density-functional calculations
- Generalized norm-conserving pseudopotentials.
- Efficient pseudopotentials for plane-wave calculations.
Cited by
- Electronic Structure
- The psml format and library for norm-conserving pseudopotential data curation and interoperability
- Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
- Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to full first principles theory and Fr\"ohlich polaron
- Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal
- Electron-Beam Manipulation of Silicon Dopants in Graphene
- High-throughput density-functional perturbation theory phonons for inorganic materials
- High-Throughput Identification of Electrides from All Known Inorganic Materials
- Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures
- Relativistic quasiparticle band structures of Mg2Si, Mg2Ge, and Mg2Sn: Consistent parameterization and prediction of Seebeck coefficients
- Interlayer and intralayer excitons in MoS2/WS2 and MoSe2/WSe2 heterobilayers
- Vibrational and dielectric properties of the bulk transition metal dichalcogenides
- Spin dynamics from time-dependent density functional perturbation theory
- Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors
- Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport
- Precision and efficiency in solid-state pseudopotential calculations
- Electronic properties of Bi-doped GaAs(001) semiconductors.
- Atomic-scale measurement of polar entropy
- Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate
- Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH_3NH_3PbI_3 from Multiphonon Fröhlich Coupling.
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