Gaussian split Ewald: A fast Ewald mesh method for molecular simulation

Shan, Yibing; Klepeis, John L.; Eastwood, Michael P.; Dror, Ron O.; Shaw, David E.

doi:doi:10.1063/1.1839571

Volume/Page
Keyword
DOI
Citation
Advanced

Volume: Page/Article:

Search Content Type

article doi:

Citation:

Chemisorption sites of CO on small gold clusters and transitions from chemisorption to physisorption

Gold clusters adsorbed with CO, Aum(CO)n− (m=2–5; n=0–7), were studied by photoelectron spectroscopy (PES). The first few CO adsorptions were observed to induce significant redshifts to the PES spectra relative to pure gold clusters. For each Au cluster, a critical CO number (nc) was observed, beyond which the PES spectra of Aum(CO)n− change very little with increasing n. nc was shown to correspond exactly to the available low coordination apex sites in each Au cluster. CO first chemisorbs to th...

van der Waals interactions of polycyclic aromatic hydrocarbon dimers

Density functional theory is in principle exact and includes also long-range interactions, such as the van der Waals interactions. These are, however, part of the exchange-correlation energy functional that needs to be approximated, and are absent in the local and semilocal standard implementations. Recently a density functional which includes van der Waals interactions for planar systems has been developed [Phys. Rev. Lett. 91, 126402 (2003)], which we show can be extended to provide a treatmen...

Gaussian split Ewald (GSE) is a versatile Ewald mesh method that is fast and accurate when used with both real-space and k-space Poisson solvers. While real-space methods are known to be asymptotically superior to k-space methods in terms of both computational cost and parallelization efficiency, k-space methods such as smooth particle-mesh Ewald (SPME) have thus far remained dominant because they have been more efficient than existing real-space methods for simulations of typical systems in the size range of current practical interest. Real-space GSE, however, is approximately a factor of 2 faster than previously described real-space Ewald methods for the level of force accuracy typically required in biomolecular simulations, and is competitive with leading k-space methods even for systems of moderate size. Alternatively, GSE may be combined with a k-space Poisson solver, providing a conveniently tunable k-space method that performs comparably to SPME. The GSE method follows naturally from a uniform framework that we introduce to concisely describe the differences between existing Ewald mesh methods. © 2005 American Institute of Physics.