Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
نویسندگان
چکیده
منابع مشابه
Tight-binding modeling of charge migration in DNA devices
1 Institute for Theoretical Physics, University of Regensburg, D-93040 Regensburg, Germany [email protected] 2 Departamento de Fisica de Materiales, Universidad Complutense de Madrid, E-28040 Madrid, Spain [email protected] 3 Dpto. Matemática Aplicada y Estad́ıstica, EUIT. Aeronáutics U.P.M., PZA Cardenal Cisneros s/n, Madrid 28040, Spain [email protected] 4 Department of Phy...
متن کاملTight binding molecular dynamics study of Ni clusters
A minimal parameter tight binding molecular dynamics scheme is used to study Nin clusters with n<55. We present theoretical results for relaxed configurations of different symmetries, binding energies, and normal vibrational frequencies for these clusters. Our results are in good agreement with experiment and previous theoretical predictions. We also compare relative stabilities of fcc structur...
متن کاملTight-binding molecular dynamics study of transition metal carbide clusters
A minimal-parameters basis is used to obtain a transferable tight-binding parametrization of the Ni–C interactions applicable to binary Ni C clusters. The data base for fitting the parameters is obtained from ab initio results for small m n Ni C , nqm(4, clusters obtained using the density functional method and the single, double and triple coupled-clusters m n method. The parametrization is in...
متن کاملTight-binding molecular-dynamics study of ferromagnetic clusters
A minimal parameter tight-binding molecular-dynamics scheme incorporating a Hubbard Hamiltonian for the treatment of magnetic effects is detailed. The computational efficiency of the scheme allows applications to cluster sizes well beyond the range of ab initio techniques. The method is used to obtain magnetic moments of Ni, Fe, and Co clusters in excellent agreement with experiment. @S0163-182...
متن کاملConical Intersections using Constrained DFT- Configuration Interaction
The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters.
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2010
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct100412f