1985
DOI: 10.1103/physrevlett.55.2471
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Unified Approach for Molecular Dynamics and Density-Functional Theory

Abstract: We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential approximation, thereby making possible the simulation of both covalently bonded and metallic systems. In addition it permits the application of density-functional theory to much larger systems than previously feasible. The new technique is demonstrated by the calculation of some static and dynamic … Show more

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Cited by 10,310 publications
(6,542 citation statements)
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References 9 publications
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“…Dynamical density funtional theory (DFT) calculations were carried out with the projector augmented-wave (PAW) method of Blöchl, 24 which is an implementation of the Car-Parrinello ab initio molecular dynamics. 25 The energy cutoff of the plane wave basis set was set to 30 Ry, and the calculations used the frozen-core approximation. All calculations employed the exchange correlation functional of the generalized gradient approximation with the local potential of Perdew and Zunger 26 To prevent electrostatic interactions between periodic images, a chargeisolation scheme was used.…”
Section: Computational Detailsmentioning
confidence: 99%
“…Dynamical density funtional theory (DFT) calculations were carried out with the projector augmented-wave (PAW) method of Blöchl, 24 which is an implementation of the Car-Parrinello ab initio molecular dynamics. 25 The energy cutoff of the plane wave basis set was set to 30 Ry, and the calculations used the frozen-core approximation. All calculations employed the exchange correlation functional of the generalized gradient approximation with the local potential of Perdew and Zunger 26 To prevent electrostatic interactions between periodic images, a chargeisolation scheme was used.…”
Section: Computational Detailsmentioning
confidence: 99%
“…The most rigorous approach would be ab initio Car-Parrinello simulations (CPMD). 27 Such an approach is not practical for very large systems such as proteins. Traditionally, protein dynamics are studied through classical MD simulations, and classical force fields such as CHARMM 22 and AMBER 21 are used extensively to study the structure and dynamics of proteins.…”
Section: Introductionmentioning
confidence: 99%
“…This approach makes atomic forces trivial to implement. Lattice stresses are also straightforward to implement, making it applicable to both confined and extended systems, as well as Car-Parrinello molecular dynamics simulations 44 .…”
Section: Discussionmentioning
confidence: 99%