This comment gives an alternative derivation of the MMM1D method reported by Arnold and Holm [J. Chem. Phys.123, 144103 (2005)]. Moreover, several errors in expressions presented in the cited paper are identified.
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http://dx.doi.org/10.1063/1.2346457 | DOI Listing |
J Chem Phys
October 2008
Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India.
There exist many investigations of ionic transport in a variety of glasses. These studies exhibit strong correlation between ionic conductivity and activation energy: Typically, it is found that higher conductivity is associated with lower activation energies and vice versa. Although there are explanations for this at a phenomenological level, there is no consistent physical picture to explain the correlation between conductivity and activation energy.
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September 2006
Institute of Physics, University of Silesia, Universytecka 4, 40-007 Katowice, Poland.
This comment gives an alternative derivation of the MMM1D method reported by Arnold and Holm [J. Chem. Phys.
View Article and Find Full Text PDFJ Chem Phys
April 2006
Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
The short-time dynamics through a conical intersection of a macrosystem comprising a large number of nuclear degrees of freedom (modes) is investigated. The macrosystem is decomposed into a "system" part carrying a limited number of modes, and an "environment" part. An orthogonal transformation in the environment's space is introduced, as a result of which a subset of three effective modes can be identified which couple directly to the electronic subsystem.
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October 2005
Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
We present a new method to accurately calculate the electrostatic energy and forces on charges in a system with periodic boundary conditions in one of three spatial dimensions. We transform the Coulomb sum via a convergence factor into a series of fast decaying functions similar to the Lekner method. Rigorous error bounds for the energies and the forces are derived and numerically verified.
View Article and Find Full Text PDFJ Chem Phys
April 2005
Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived in one dimension. A single-pole approximation for scattering phase shifts in three dimensions is shown to be more accurate than static exchange for singlet electron-He(+) scattering.
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