Unified Approach for Molecular Dynamics and Density-Functional Theory.

Car, R., & Parrinello, M. (1985). Unified Approach for Molecular Dynamics and Density-Functional Theory. Physical Review Letters, 2471-2474.

Type

Journal article

Intellectual base

Primary research

Year

1985

Pages

2471-2474

DOI

10.1103/physrevlett.55.2471

DOI registrant

American Physical Society

Link

https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.55.2471

Cited by

1 citation across 1 artifact.

Domain-specific

• Molecular Dynamics
  • Car and Parrinello’s 1985 method combined molecular dynamics with density-functional theory, extending trajectory simulation beyond ordinary pair-potential approximations and demonstrating the method on crystalline silicon.

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