What is recorded here?
Presented an ab initio molecular-dynamics method that recalculated the electronic ground state and Hellmann–Feynman forces at each ionic step using conjugate-gradient minimization and wave-function prediction.
Source-linked catalogue note. A detailed explanatory guide has not yet been prepared for this entry.
Scientific scope
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.
Read the original work
- Kresse and Hafner, Ab initio molecular dynamics for liquid metals
- Crossref record for Kresse and Hafner 1993
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People and systems
Georg Kresse; Jürgen Hafner
The named authors contributed to this scoped work; individual effort shares and later applications are not assigned by the byline.
Research locations and affiliations
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Documented countries / regions: Austria
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English catalogue narrative
Kresse and Hafner: ab initio molecular dynamics for liquid metals
Presented an ab initio molecular-dynamics method that recalculated the electronic ground state and Hellmann–Feynman forces at each ionic step using conjugate-gradient minimization and wave-function prediction.
Scientific scope
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.
Reading status
This is a source-linked WRS catalogue note. A full explanatory guide and independent scientific reconstruction have not been completed for this entry. Read the identified original work for its complete narrative and arguments.
People and systems
Georg Kresse; Jürgen Hafner
The named authors contributed to this scoped work; individual effort shares and later applications are not assigned by the byline.