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On the calculation of phonons in real-space density functional theory
Chemical Physics · Submitted 28 Feb 2022
abstract compiled · 2026-09-23 · no language-model review
The authors' main claim Through representative examples, we verify the accuracy of the computed phonon dispersion curves and density of states, demonstrating excellent agreement with established planewave results.
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The abstract, sentence by sentence
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the Kleinman-Bylander representation, and local form for the electrostatics, we derive expressions for the dynamical matrix and associated Sternheimer equation that are particularly amenable to the real-space finite-difference method, within the framework of density functional perturbation theory. In particular, the formulation is applicable to insulating as well as metallic systems of any dimensionality, enabling the efficient and accurate treatment of semi-infinite and bulk systems alike, for both orthogonal and non-orthogonal cells. We also develop an implementation of the proposed formulation within the high-order finite-difference method. Through representative examples, we verify the accuracy of the computed phonon dispersion curves and density of states, demonstrating excellent agreement with established planewave results.
background contribution method result interpretation main claim
| # | sentence | role | the authors' own work | states the main conclusion | strength |
|---|---|---|---|---|---|
| s0 | We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. | contribution 1.00 | 0.95 | 0.57 | asserted 1.00 |
| s1 | Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the Kleinman-Bylander representation, and local form for the electrostatics, we derive expressions for the dynamical matrix and associated Sternheimer equation that are particularly amenable to the real-space finite-difference method, within the framework of density functional perturbation theory. | method 0.93 | 0.95 | 0.08 | asserted 1.00 |
| s2 | In particular, the formulation is applicable to insulating as well as metallic systems of any dimensionality, enabling the efficient and accurate treatment of semi-infinite and bulk systems alike, for both orthogonal and non-orthogonal cells. | contribution 0.82 | 0.69 | 0.16 | asserted 0.99 |
| s3 | We also develop an implementation of the proposed formulation within the high-order finite-difference method. | contribution 0.69 | 0.96 | 0.06 | asserted 1.00 |
| s4 | Through representative examples, we verify the accuracy of the computed phonon dispersion curves and density of states, demonstrating excellent agreement with established planewave results. | result 0.99 | 0.96 | 0.39 | asserted 1.00 |
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Original abstract
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the Kleinman-Bylander representation, and local form for the electrostatics, we derive expressions for the dynamical matrix and associated Sternheimer equation that are particularly amenable to the real-space finite-difference method, within the framework of density functional perturbation theory. In particular, the formulation is applicable to insulating as well as metallic systems of any dimensionality, enabling the efficient and accurate treatment of semi-infinite and bulk systems alike, for both orthogonal and non-orthogonal cells. We also develop an implementation of the proposed formulation within the high-order finite-difference method. Through representative examples, we verify the accuracy of the computed phonon dispersion curves and density of states, demonstrating excellent agreement with established planewave results.
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