Linear-scaling density matrix perturbation treatment of electric fields in solids.

Physical review letters · 2006 · Unclear · Insufficient evidence

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UnclearInsufficient evidencePaper 3521

The authors develop a linear-scaling (O(N)) density-matrix perturbation algorithm to calculate the optical dielectric constant and Born effective charge in solids. Using the method, they compute the optical dielectric constant of amorphous SiO2 with a realist…

Study snapshot

PublicationPhysical review letters · 2006

Study typeengineering

Reported directionUnclear

Evidence ratingInsufficient

Abstract

We develop a novel linear-scaling [O(N)] algorithm for calculating the optical dielectric constant and Born effective charge. Our method relies on the fact that only the sum of the nondiagonal parts of the electric field perturbation in solids contributes to the first-order derivative density matrix, which can then be obtained through the density-matrix perturbation method. The optical dielectric constant of amorphous SiO(2) is computed using a realistic model for the first time.

Machine Enhanced Logic

AI evidence extraction

Structured fields below were generated from the paper’s abstract and metadata to make the evidence easier to inspect. Automated extraction may be incomplete or incorrect; verify important details against the original paper.

Study typeengineering

Effect directionunclear

PopulationNot supplied

Sample sizeNot supplied

ExposureNot supplied

Evidence strengthInsufficientConfidence: 74% · Peer reviewed: yes

Main findings

Outcomes measured

optical dielectric constant
Born effective charge
first-order derivative density matrix

View raw extracted JSON

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  "outcomes": [
    "optical dielectric constant",
    "Born effective charge",
    "first-order derivative density matrix"
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  "main_findings": "The authors develop a linear-scaling (O(N)) density-matrix perturbation algorithm to calculate the optical dielectric constant and Born effective charge in solids. Using the method, they compute the optical dielectric constant of amorphous SiO2 with a realistic model.",
  "effect_direction": "unclear",
  "limitations": [],
  "evidence_strength": "insufficient",
  "confidence": 0.74,
  "peer_reviewed_likely": "yes",
  "keywords": [
    "linear-scaling algorithm",
    "density-matrix perturbation",
    "electric field perturbation",
    "optical dielectric constant",
    "Born effective charge",
    "amorphous SiO2",
    "solids"
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  "suggested_hubs": []
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AI-extracted fields are generated from the abstract and metadata and may be incomplete or incorrect. This material is for informational purposes and is not medical advice.

Identifiers and source

DOI: 10.1103/physrevlett.97.266402
PubMed: 17280437

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