Density-functional molecular dynamics

Soule de Bas, B., Ford, M.J. and Cortie, M.B. (2006) Melting in small gold clusters a Density Functional molecular dynamics study. Journal of Physics -Condensed Matter, 18, 55-74. 

Stanton, R. V., D. S. Hartsough, and K. M. Merz Jr. 1993. Calculation of Solvation Free Energies Using a Density Functional/Molecular Dynamics Coupled Potential. J. Phys. Chem. 97, 11868. 

Combined local-density-functional molecular dynamics approach... 

Y. Tateyama, J. Blumberger, M. Sprik, and I. Tavernelli (2005) Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes. J. Chem,. Phys. 122, p. 234505... 

Ab-initio density-functional molecular dynamics is used to characterize dynamical processes in zeolites. Simulations performed on the structure of gmelinite show that the proton transfer between the 0-sites is a spontaneous process enabled in both Na-free and Na-zeolite by just one water molecule adsorbed to the acid site. A proton attack of the acid zeolite at the hydrocarbon molecule is investigated at increased temperature of 700 K. In the protonated molecule a series of proton jumps are observed indicating their high mobility. 

Oberhofer H, Blumberger J (2009) Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions. J Chem Phys 131 064101... 

The electronic and transport properties of an amorphous graphitic carbon model constructed by Townsend et al, [112,114] were studied by first-principles calculations in the local-density approximation. Semiempirical density-functional molecular dynamics (DF-MD) was used to simulate the experiments, e.g., neutron diffraction, inelastic neutron scattering, and NMR, to determine the structure of the system in order to achieve a fundamental understanding of structure-related properties on the molecular level of chemical bonding. The total energy of the system... 

Environmental Effects ofH20 on Fracture Initiation in Silicon A Hybrid Electronic-Density-Functional/Molecular-Dynamics Study. 

Using ab initio, density-functional, molecular-dynamics calculations on the Nuat clusters, Zorriasatein et al studied also the thermodynamic properties of those. As discussed above for the study of Eryiirek and Giiven, also Zorriasatein et al. found that the melting temperature depends in a highly non-trivial way on the cluster size. 

This is the most sophisticated (and computationally demanding) approach and involves the explicit determination of the electronic wavefunctions for both the solvent and solute. At present serious approximations relating to the size of samples studied and/or the liquid structure, and/or the electronic wavefunctions are necessary. A very successful scheme is the local-density-functional molecular-dynamics approach of Car and Parrinello that treats the electronic wave functions and liquid structure in a rigorous and sophisticated manner but is at present limited to sample sizes of the order of 32 molecules per unit cell to represent liquid water, for example. Clusters at low temperatures are well suited to supermolecular approaches as they are intrinsically small in size and could be characterized on the basis of a relatively small number of cluster geometries. Often, however, liquids are approximated by low temperature clusters in supermolecular calculations with the aim of qualitatively describing the processes involved in a particular solvation process. Alternatively, semiempirical or empirical electronic structure methods can be used in supermolecular calculations, allowing for more realistic sample sizes and solvent structures. Care must be taken, however, to ensure that the method chosen is capable of adequately describing the intermolecular interactions. 

J. S. Tse, J. Supramolecular Chem., 2, 429 (2002). Vibrations of Methane in Structure I Clathrate Hydrate - An Ab Initio Density Functional Molecular Dynamics Study. 

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