What question did this study set out to answer?

To introduce a simple and practical procedure for generating smooth, first-principles norm-conserving pseudopotentials that significantly lower computational costs in plane-wave calculations.

January 15, 1991Physical review. B, Condensed matter

Efficient pseudopotentials for plane-wave calculations

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Authors

NTN. Troullier JMJosé Luı́s Martins

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Overview

Computational study demonstrates efficient norm-conserving pseudopotentials across transition metals and rare-earth elements, suggesting major reductions in plane-wave calculation costs.

Key Points

To introduce a simple and practical procedure for generating smooth, first-principles norm-conserving pseudopotentials that significantly lower computational costs in plane-wave calculations.
Constructed a formulation to generate smooth norm-conserving pseudopotentials optimized to accelerate plane-wave basis convergence.
Tested pseudopotential behavior and convergence rates across diverse elements and crystal structures, including copper, zinc blende, diamond, α-quartz, rutile, and cerium.
The generated pseudopotentials achieve rapid plane-wave convergence in traditionally slow-converging systems, notably first-row elements, transition metals, and rare-earth elements.
Calculations for complex covalent, metallic, and oxide materials demonstrate widespread reliability, transferability, and marked reductions in necessary plane-wave cutoff energies.

Cite This Study

Troullier et al. (1991) studied this question.

synapsesocial.com/papers/69d7d330a2a48916bbbede29 https://doi.org/10.1103/physrevb.43.1993

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January 15, 1991Physical review. B, Condensed matter

Efficient pseudopotentials for plane-wave calculations

View Full Paper

Ask AI

Bookmark

Authors

NTN. Troullier JMJosé Luı́s Martins

Discussion

Member takes

Overview

Computational study demonstrates efficient norm-conserving pseudopotentials across transition metals and rare-earth elements, suggesting major reductions in plane-wave calculation costs.

Key Points

To introduce a simple and practical procedure for generating smooth, first-principles norm-conserving pseudopotentials that significantly lower computational costs in plane-wave calculations.
Constructed a formulation to generate smooth norm-conserving pseudopotentials optimized to accelerate plane-wave basis convergence.
Tested pseudopotential behavior and convergence rates across diverse elements and crystal structures, including copper, zinc blende, diamond, α-quartz, rutile, and cerium.
The generated pseudopotentials achieve rapid plane-wave convergence in traditionally slow-converging systems, notably first-row elements, transition metals, and rare-earth elements.
Calculations for complex covalent, metallic, and oxide materials demonstrate widespread reliability, transferability, and marked reductions in necessary plane-wave cutoff energies.

Cite This Study

Troullier et al. (1991) studied this question.

synapsesocial.com/papers/69d7d330a2a48916bbbede29 https://doi.org/10.1103/physrevb.43.1993

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