TY - JOUR
KW - paper
AU - Xavier Andrade
AU - Silvana Botti
AU - M Marques
AU - Angel Rubio
AB - The authors present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency-dependent Sternheimer equation, within the formalism of time-dependent density functional theory, and allows the calculation of the response both in resonance and out of resonance. Furthermore, the excellent scaling with the number of atoms opens the way to the investigation of response properties of very large molecular systems. To demonstrate the capabilities of this method, they implemented it in a real-space (basis-set-free) code and applied it to benchmark molecules, namely, CO, H2O, and para-nitroaniline. Their results are in agreement with experimental and previous theoretical studies and fully validate their approach. (c) 2007 American Institute of Physics.
BT - JOURNAL OF CHEMICAL PHYSICS
CY - CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
DA - MAY 14
DO - 10.1063/1.2733666
M1 - 18
N2 - The authors present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency-dependent Sternheimer equation, within the formalism of time-dependent density functional theory, and allows the calculation of the response both in resonance and out of resonance. Furthermore, the excellent scaling with the number of atoms opens the way to the investigation of response properties of very large molecular systems. To demonstrate the capabilities of this method, they implemented it in a real-space (basis-set-free) code and applied it to benchmark molecules, namely, CO, H2O, and para-nitroaniline. Their results are in agreement with experimental and previous theoretical studies and fully validate their approach. (c) 2007 American Institute of Physics.
PB - AMER INST PHYSICS
PP - CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
PY - 2007
T2 - JOURNAL OF CHEMICAL PHYSICS
TI - Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
UR - http://dx.doi.org/10.1063/1.2733666
VL - 126
ER -