Ab Initio Molecular Dynamics Programs

Several groups have implemented their own ab initio molecular dynamics programs. Tab. 1.2 lists some of the most frequently used software ... 

The study of the enantioselective hydrosilylation reaction was performed with a series of combined quantum mechanics/molecular mechanics (QM/MM) calculations [26, 30] within the computational scheme of ab initio (AIMD) (Car-Parrinello) [62] molecular dynamics. The AIMD approach has been described in a number of excellent reviews [63-66], AIMD as well as hybrid QM/MM-AIMD calculations [26, 47] were performed with the ab initio molecular dynamics program CPMD [67] based on a pseudopotential framework, a plane wave basis set, and periodic boundary conditions. We have recently developed an interface to the CPMD package in which the coupling with a molecular mechanics force field has been implemented [26, 68],... 

Tab. 1.2 Some currently available computer programs with ab initio molecular dynamics capabilities.

We now develop an example of this variational character. We utilize results from ab initio molecular dynamics (AIMD) for that purpose, and estimate fiquid water. The ab initio molecular dynamics simulations were carried out with the VASP (Kresse and Hafner, 1993 Kresse and Furthmiiller, 1996) simulation program, as described in detail in Asthagiri et al. (2003c). Ab initio molecular dynamics of aqueous solutions are recent activities compared with other simulation methods for aqueous solutions, and basic characterization of the new methods is still underway see Grossman et al. (2004) and Schwegler et al. (2004) for initial examples. 

The electronic structures and chemical bonding of lithium vanadium oxide were calculated by the DV-Xa method [10,11] using the program code [12]. The population analysis was made according to Mulliken [13]. The ab initio total-energy and molecular dynamics program VASP [14-16], based on the density... 

The experiments at the Pohang Accelerator Laboratory were supported in part by MOST and Pohang Iron and Steel (POSCO). Special thank to Isao Tanaka for supporting the ab initio total-energy and molecular dynamics program VASP (Vienna ab initio simulation package). 

Hutter J et at. (2007) Car-Parrinello Molecular Dynamics An Ab Initio Electronic Structure and Molecular Dynamics Program, see www.cpmd.org. 

Parrinello, M.> Hutter, J., Marx, D., Focher, P., Tuckerman, M., Andreoni, W., Curioni, A., Fois, E.> Roetlisberger, U., Giannozzi, P., Deutsch, T.> Alavi, A.> Sebastian , D., Laio, A., Vande-Vondele, J., Seitsonen, A., Billeter, S. (2008). Car-Parrinello molecular dynamics An ab initio electronic structure and molecular dynamics program, http //www.cpmd.org. Accessed 02 July 2011. 

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