TY - JOUR
T1 - Bootstrap approximation for the exchange-correlation kernel of time-dependent density-functional theory
AU - Sharma, S.
AU - Dewhurst, J. K.
AU - Sanna, A.
AU - Gross, E. K.U.
PY - 2011/10/25
Y1 - 2011/10/25
N2 - A new parameter-free approximation for the exchange-correlation kernel fxc of time-dependent density-functional theory is proposed. This kernel is expressed as an algorithm in which the exact Dyson equation for the response, as well as an approximate expression for fxc in terms of the dielectric function, are solved together self-consistently, leading to a simple parameter-free kernel. We apply this to the calculation of optical spectra for various small band gap (Ge, Si, GaAs, AlN, TiO2, SiC), large band gap (C, LiF, Ar, Ne), and magnetic (NiO) insulators. The calculated spectra are in very good agreement with the experiment for this diverse set of materials, highlighting the universal applicability of the new kernel.
AB - A new parameter-free approximation for the exchange-correlation kernel fxc of time-dependent density-functional theory is proposed. This kernel is expressed as an algorithm in which the exact Dyson equation for the response, as well as an approximate expression for fxc in terms of the dielectric function, are solved together self-consistently, leading to a simple parameter-free kernel. We apply this to the calculation of optical spectra for various small band gap (Ge, Si, GaAs, AlN, TiO2, SiC), large band gap (C, LiF, Ar, Ne), and magnetic (NiO) insulators. The calculated spectra are in very good agreement with the experiment for this diverse set of materials, highlighting the universal applicability of the new kernel.
UR - http://www.scopus.com/inward/record.url?scp=80054897530&partnerID=8YFLogxK
U2 - https://doi.org/10.1103/PhysRevLett.107.186401
DO - https://doi.org/10.1103/PhysRevLett.107.186401
M3 - مقالة
SN - 0031-9007
VL - 107
JO - Physical Review Letters
JF - Physical Review Letters
IS - 18
M1 - 186401
ER -