Car and Parrinello: molecular dynamics with density-functional theory

What changed

Combined electronic-structure calculation and molecular dynamics in a unified simulation scheme.

Scientific scope

The record is the exact two-author 1985 Physical Review Letters paper. It does not absorb density-functional theory, earlier molecular dynamics or later ab-initio simulation codes, and the demonstrated claims are bounded to the paper's formulation and examples.

Evidence

The linked sources identify this contribution and its scope. WRS has not independently reconstructed the scientific claims. The record is the exact two-author 1985 Physical Review Letters paper. It does not absorb density-functional theory, earlier molecular dynamics or later ab-initio simulation codes, and the demonstrated claims are bounded to the paper's formulation and examples.

Contributors

• Roberto Car · SCIENCE: Named source author of the scoped work; individual effort shares are not measured.
• Michele Parrinello · SCIENCE: Named source author of the scoped work; individual effort shares are not measured.

• APS page for Car–Parrinello molecular dynamics
• PubMed record for Car–Parrinello paper

Provisional WRS assessment, edition 2026-10-16.1. Independent expert calibration is pending. This grade does not certify correctness or assign ownership.

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