Ab-Initio Molecular Dynamics: Principles and Practical Implementation

Galli, Giulia; Parrinello, Michele

doi:10.1007/978-94-011-3546-7_13

Cited by 135 publications

(46 citation statements)

References 63 publications

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“…More details on the Car-Parrinello approach can be found in the original papers [16,24] or in review [25].…”

Section: Methodsmentioning

confidence: 99%

Car-Parrinello molecular dynamics simulations of Na^{+}-Cl^{-} ion pair in liquid water

Khalack¹,

Lyubartsev²

2004

Condens. Matter Phys.

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The aqueous solvation shell of a Na + -Cl − pair is studied using Car-Parrinello molecular dynamics simulations. Water-mediated and contact states of the ion pair are investigated. The first hydration shell of the Na + ion is found to be octahedral with one vacant position for both states. In the contact state one of the water molecules is substituted by the Cl − ion. The first hydration shell of the Cl − is less structured and strongly effected by the proximity of the Na + in the contact state. The oxygen coordination numbers for Na + and Cl − are 4.9 and 5.6 for the water-mediated state, and 3.6 and 6.4 for the contact state. The corresponding hydrogen coordination numbers are 10.9 and 5.2; 9.2 and 3.9, respectively.

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“…More details on the Car-Parrinello approach can be found in the original papers [16,24] or in review [25].…”

Section: Methodsmentioning

confidence: 99%

Car-Parrinello molecular dynamics simulations of Na^{+}-Cl^{-} ion pair in liquid water

Khalack¹,

Lyubartsev²

2004

Condens. Matter Phys.

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“…In recent years, dynamic calculations of both the electronic and the molecular structure of complex molecular systems have started to become feasible. [64][65][66][67][68][69] These methods are based on the general idea that the electronic structure of the system is to be calculated "on the fly" as the nuclei move, while the nuclei respond to the forces determined from the dynamically calculated electronic structure. This assumes that the system moves on the lowest electronic state, and transitions between states are either ignored (because they are well separated in energy) or treated semiclassically.…”

Section: (B) the Metal Electronic Structurementioning

confidence: 99%

Molecular Dynamic Simulations in Interfacial Electrochemistry

Benjamin

Modern Aspects of Electrochemistry

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“…The basics of the implementation of the Kohn-Sham method using a plane-wave basis set and pseudopotentials have been given in several review articles, [10][11][12][13] and the CPMD code follows them closely. All standard gradient-corrected density functionals are supported, and preliminary support for functionals that depend on the kinetic-energy density is available.…”

Section: The Cpmd Programmentioning

confidence: 99%

Car-Parrinello Molecular Dynamics on Massively Parallel Computers

2005

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Car-Parrinello (CP) molecular dynamics [1] is an efficient scheme for classical molecular dynamics (MD) where the interaction potential is defined by a variational principle. The originally proposed combination with the Kohn-Sham (KS) density functional method proved to be most successful, but the CP method has also been applied to other energy functions. [2][3][4] Within the KS method, the plane-wave/pseudopotential framework, also applied in the original paper by Car and Parrinello, remains the most popular. However, recent progress with local-

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Ab-Initio Molecular Dynamics: Principles and Practical Implementation

Cited by 135 publications

References 63 publications

Car-Parrinello molecular dynamics simulations of Na^{+}-Cl^{-} ion pair in liquid water

Car-Parrinello molecular dynamics simulations of Na^{+}-Cl^{-} ion pair in liquid water

Molecular Dynamic Simulations in Interfacial Electrochemistry

Car-Parrinello Molecular Dynamics on Massively Parallel Computers

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