Polarization effects in ionic systems from first principles Export

@article{citeulike:4121024, abstract = {A classical application of the Car-Parrinello method in the computer simulation of ionic systems is demonstrated. The induction effects in the interionic interactions are included in addition to the short-range repulsion and dispersion effects described by effective pair potentials. By representing the induced dipoles as a pair of dynamically variable charges fixed on the ends of a rod and extending the Lagrangian accordingly, the self-consistent induced dipoles at each time step are generated from the values at the previous time step, without the need for explicit minimization. Coulomb-field-induced and overlap-induced polarization effects are included and these are parameterized by ab initio electronic structure calculations. For simple ionic systems it is shown that the neglect of the overlap-induced dipoles leads to a poor representation of real systems.}, author = {Wilson, M. and Madden, P. A.}, citeulike-article-id = {4121024}, citeulike-linkout-0 = {http://dx.doi.org/10.1088/0953-8984/5/17/004}, doi = {10.1088/0953-8984/5/17/004}, journal = {Journal of Physics: Condensed Matter}, keywords = {cpmd}, number = {17}, pages = {2687--2706}, posted-at = {2009-03-03 01:42:34}, priority = {2}, title = {Polarization effects in ionic systems from first principles}, url = {http://dx.doi.org/10.1088/0953-8984/5/17/004}, volume = {5}, year = {1993} }

TY - JOUR ID - citeulike:4121024 L3 - citeulike-article-id:4121024 N2 - A classical application of the Car-Parrinello method in the computer simulation of ionic systems is demonstrated. The induction effects in the interionic interactions are included in addition to the short-range repulsion and dispersion effects described by effective pair potentials. By representing the induced dipoles as a pair of dynamically variable charges fixed on the ends of a rod and extending the Lagrangian accordingly, the self-consistent induced dipoles at each time step are generated from the values at the previous time step, without the need for explicit minimization. Coulomb-field-induced and overlap-induced polarization effects are included and these are parameterized by ab initio electronic structure calculations. For simple ionic systems it is shown that the neglect of the overlap-induced dipoles leads to a poor representation of real systems. IS - 17 JF - Journal of Physics: Condensed Matter EP - 2706 TI - Polarization effects in ionic systems from first principles VL - 5 SP - 2687 KW - cpmd AU - Wilson, M AU - Madden, PA PY - 1993/// UR - http://dx.doi.org/10.1088/0953-8984/5/17/004 ER -