Derivation of dynamic electric and magnetic response properties based on the quasienergy derivative method

Article type: Research Article

Authors: Kobayashi, Takao^{a; *; 1} | Sasagane, Kotoku^{b; 2} | Yamaguchi, Kizashi^a

Affiliations: [a] Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan | [b] Department of Business Administration, Shinshu Junior College, Saku, Nagano 385-0022, Japan

Correspondence: [*] Corresponding author. E-mail: [email protected].

Note: [1] Present address: Mitsubishi Chemical Group Science and Technology Research Center, Inc., 1000 Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan.

Note: [2] Present address: Faculty of Business Management, Takachiho University, Tokyo 168-8508, Japan.

Abstract: We present a response theory based on the quasienergy derivative (QED) method in which not only the electric dipole interaction but also the magnetic dipole and diamagnetic interactions are considered as interactions between a (spin- and orbit-nondegenerate) molecular system and a time-dependent electromagnetic field. The QED method-based systematic derivation of dynamic electric and magnetic response properties in an exact theory and two approximate models (time-dependent Hartree-Fock (TDHF) and (orbital-nonrelaxed) coupled-cluster (CC) theories) is shown. Among dynamic electric and magnetic response properties, we present the explicit derivation of electric dipole-magnetic dipole polarizability (GA,E(−ω1;ω1)), magnetizability (χEF(−ω1;ω1)), and hypermagnetizability (ηAB,EF(−ωσ;ω1,ω2,ω3)).

DOI: 10.3233/JCM-2006-65-611

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 6, no. 5-6, pp. 397-427, 2006