Kresse and Hafner: ab initio molecular dynamics for liquid metals

What changed

A direct ground-state approach avoided a fictitious electronic dynamics instability for simulated liquid metals.

Scientific scope

1993 two-author rapid communication under local-density approximation; later VASP and other MD methods excluded.

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 1993 rapid communication and its local-density-approximation method. Car–Parrinello dynamics, later VASP development, other electronic-structure methods and broader materials applications retain separate attribution.

Contributors

• Georg Kresse · SCIENCE: Named source author of the scoped work; individual effort shares are not measured.
• Jürgen Hafner · SCIENCE: Named source author of the scoped work; individual effort shares are not measured.

• Kresse and Hafner, Ab initio molecular dynamics for liquid metals
• Crossref record for Kresse and Hafner 1993

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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