Optimized norm-conserving Vanderbilt pseudopotentials

By Don R. Hamann. 2013

2,206 citations recorded by the source corpus.

Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is developed, including the ability to apply it to positive-energy atomic scattering states, and to enforce greater continuity in the pseudopotential. The generalization of norm-conservation to multiple projectors is reviewed and recast for the present purposes. Comparisons among the results of all-electron and one- and two-projector norm-conserving pseudopotential calculations of lattice constants and bulk moduli are made for a group of solids chosen to represent a variety of types of bonding and a sampling of the periodic table.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/f0a58cab846a2c183209a7018403efd0cf490307

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Samuel Ponc'e
2. Elena R. Margine
3. Feliciano Giustino
4. Gian-Marco Rignanese
5. Carla Verdi
6. Geoffroy Hautier
7. Guido Petretto
8. A. Zevalkink

In Materials Chemistry

1. Feliciano Giustino
2. Samuel Ponc'e
3. Carla Verdi
4. Elena R. Margine
5. Gian-Marco Rignanese
6. Geoffroy Hautier
7. Guido Petretto
8. A. Zevalkink

Citations in the corpus

• The Role of Surface Oxygen Vacancies in BiVO4 (2020, methodology): “50,51 We use a plane-wave basis sets and norm-conserving pseudo-potentials 52,53 with a 90 Ry energy cutoff.”
• An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure (2018, methodology): “Norm-conserving pseudopotentials[17] extracted from the Pseudodojo pseudopotentials table version 0.”
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions (2016, methodology): “EPW supports norm-conserving pseudopotentials with or without non-linear core-corrections [63–65] as well as Hamann multi-projector norm-conserving potentials [66, 67].”
• Siesta: Recent developments and applications. (2020, methodology): “PSML files can be produced by the ONCVPSP 23 and ATOM 24 pseudopotential generator programs, and are a download-format option in the Pseudo-Dojo database of curated pseudopotentials 25,26 .”
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table (2017, methodology): “c was an accurate predictor of the convergence error made by similarly truncating the planewave expansion in calculations for solids. An optimization formalism was developed independently for ONCVPSP [17, 18]. The pseudo-wavefunction is first constrained to satisfy M continuityconstraints, dnϕ drn r ”