A density-functional approach to polarizable models: a Kim-Gordon response density interaction potential for molecular simulations. Export

@article{citeulike:4121049, abstract = {A combined linear-response-frozen electron-density model has been implemented in a molecular-dynamics scheme derived from an extended Lagrangian formalism. This approach is based on a partition of the electronic charge distribution into a frozen region described by Kim-Gordon theory [J. Chem. Phys. 56, 3122 (1972); J. Chem. Phys. 60, 1842 (1974)] and a response contribution determined by the instantaneous ionic configuration of the system. The method is free from empirical pair potentials and the parametrization protocol involves only calculations on properly chosen subsystems. We apply this method to a series of alkali halides in different physical phases and are able to reproduce experimental structural and thermodynamic properties with an accuracy comparable to Kohn-Sham density-functional calculations.}, author = {Tabacchi, G. and Hutter, J. and Mundy, C. J.}, citeulike-article-id = {4121049}, citeulike-linkout-0 = {http://dx.doi.org/10.1063/1.2001637}, citeulike-linkout-1 = {http://view.ncbi.nlm.nih.gov/pubmed/16229560}, citeulike-linkout-2 = {http://www.hubmed.org/display.cgi?uids=16229560}, day = {15}, doi = {10.1063/1.2001637}, issn = {0021-9606}, journal = {The Journal of chemical physics}, keywords = {cpmd}, month = {August}, number = {7}, posted-at = {2009-03-03 02:25:18}, priority = {2}, title = {A density-functional approach to polarizable models: a Kim-Gordon response density interaction potential for molecular simulations.}, url = {http://dx.doi.org/10.1063/1.2001637}, volume = {123}, year = {2005} }

TY - JOUR ID - citeulike:4121049 L3 - citeulike-article-id:4121049 N2 - A combined linear-response-frozen electron-density model has been implemented in a molecular-dynamics scheme derived from an extended Lagrangian formalism. This approach is based on a partition of the electronic charge distribution into a frozen region described by Kim-Gordon theory [J. Chem. Phys. 56, 3122 (1972); J. Chem. Phys. 60, 1842 (1974)] and a response contribution determined by the instantaneous ionic configuration of the system. The method is free from empirical pair potentials and the parametrization protocol involves only calculations on properly chosen subsystems. We apply this method to a series of alkali halides in different physical phases and are able to reproduce experimental structural and thermodynamic properties with an accuracy comparable to Kohn-Sham density-functional calculations. IS - 7 JF - The Journal of chemical physics SN - 0021-9606 TI - A density-functional approach to polarizable models: a Kim-Gordon response density interaction potential for molecular simulations. VL - 123 KW - cpmd AU - Tabacchi, G AU - Hutter, J AU - Mundy, CJ PY - 2005/08/15/ UR - http://dx.doi.org/10.1063/1.2001637 ER -