Reply to Comment on “Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations”

Ludueña, Guillermo A.; Kühne, Thomas D.; Sebastiani, Daniel

doi:10.1021/cm201489t

Cited by 12 publications

(8 citation statements)

References 2 publications

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“…In this Car–Parrinello‐like approach to BOMD, the original fictitious Newtonian dynamics of the electronic degrees of freedom is substituted by an improved coupled electron–ion dynamics that keeps the electrons very close to the instantaneous BO surface and does not require the introduction of an artificial mass parameter. The superior efficiency of second‐generation CPMD, which, depending on the systems, varies between one and two orders of magnitude, has been demonstrated for a wide range of different applications …”

Section: Second‐generation Car–parrinello Molecular Dynamicsmentioning

confidence: 99%

“…Nevertheless, second‐generation CPMD has proven to be very accurate in all cases and the gain in speed has always been remarkable . Furthermore, structure relaxation via dynamic annealing and geometry optimization have also been successfully performed . Thanks to this development, 6 it is now possible to perform AIMD simulations on medium‐sized systems up to a few thousands of atoms for as long as a couple of nanoseconds, thus making a new class of problems accessible to ab initio simulations.…”

Section: Second‐generation Car–parrinello Molecular Dynamicsmentioning

confidence: 99%

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Second generation Car–Parrinello molecular dynamics

Kühne

2014

WIREs Comput Mol Sci

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147

168

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Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. This new approach, which unifies Newton's and Schrödinger's equations, allows for complex simulations without relying on any adjustable parameter. This review is intended to outline the basic principles as well as a survey of the field. Beginning with the derivation of BornOppenheimer molecular dynamics, the Car-Parrinello method and the recently devised efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics, which unifies best of both schemes are discussed. The predictive power of this novel second-generation Car-Parrinello approach is demonstrated by a series of applications ranging from liquid metals, to semiconductors and water. This development allows for ab-initio molecular dynamics simulations on much larger length and time scales than previously thought feasible.

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Section: Second‐generation Car–parrinello Molecular Dynamicsmentioning

confidence: 99%

Section: Second‐generation Car–parrinello Molecular Dynamicsmentioning

confidence: 99%

Second generation Car–Parrinello molecular dynamics

Kühne

2014

WIREs Comput Mol Sci

Self Cite

147

168

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show abstract

“…The propagation scheme in second-generation CPMD relies on the appropriate usage of the information about the electrons from the previous MD steps and, in contrast to CPMD, does not require a fictitious mass parameter to maintain the accuracy of the Born-Oppenheimer dynamics. The superior efficiency of this new approach, which, depending on the system, varies between one to two orders of magnitude, has been demonstrated for a large variety of different systems [15][16][17][18][19][20] .…”

Section: A Second-generation Car-parrinello Molecular Dynamicsmentioning

confidence: 99%

Recent achievements in ab initio modelling of liquid water

Khaliullin,

Kühne

2013

Preprint

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The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car-Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water clusters and bulk water.

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“…In this Car-Parrinello-like approach to BOMD, the original fictitious Newtonian dynamics of the electronic degrees of freedom is substituted by an improved coupled electronion dynamics that keeps the electrons very close to the instantaneous BO surface and does not require the introduction of an artificial mass parameter. The superior efficiency of second-generation CPMD, which, depending on the systems, varies between one to two orders of magnitude, has been demonstrated for a wide range of different applications [79][80][81][82][83][84][85][86][87][88][89][90].…”

Section: Second Generation Car-parrinello Molecular Dynamicsmentioning

confidence: 99%

“…Due to space considerations only a fraction of the tems studied are reported here. Nevertheless, in all cases second-generation CPMD has proven to be very accurate and the gain in speed has always been remarkable [80,[84][85][86][88][89][90]. Furthermore, structure relaxation via dynamic annealing and geometry optimization have also been successfully performed [79,81,83,87].…”

Section: Modified Langevin Equationmentioning

confidence: 99%

Ab-Initio Molecular Dynamics

Kühne

2012

Preprint

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Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. This new approach, which unifies Newton's and Schrödinger's equations, allows for complex simulations without relying on any adjustable parameter. This review is intended to outline the basic principles as well as a survey of the field. Beginning with the derivation of Born-Oppenheimer molecular dynamics, the Car-Parrinello method and the recently devised efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics, which unifies best of both schemes are discussed. The predictive power of this novel second-generation Car-Parrinello approach is demonstrated by a series of applications ranging from liquid metals, to semiconductors and water. This development allows for ab-initio molecular dynamics simulations on much larger length and time scales than previously thought feasible.

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Reply to Comment on “Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations”

Cited by 12 publications

References 2 publications

Second generation Car–Parrinello molecular dynamics

Second generation Car–Parrinello molecular dynamics

Recent achievements in ab initio modelling of liquid water

Ab-Initio Molecular Dynamics

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