TY - JOUR
KW - paper
AU - V. Garbuio
AU - M. Cascella
AU - Lucia Reining
AU - Rodolfo Del Sole
AU - Olivia Pulci
AB - We present ab initio calculations of the excited state properties of liquid water in the framework of many-body Green\textquoterights function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate electronic and optical spectra, and the results are averaged over the different configurations. The optical absorption spectra with the inclusion of excitonic effects are calculated by solving the Bethe-Salpeter equation. The insensitivity of screening effects to a particular configuration make these calculations feasible. The resulting spectra, which are strongly modified by many-body effects, are in good agreement with experiments.
BT - Phys. Rev. Lett.
CY - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
DA - SEP 29
DO - 10.1103/PhysRevLett.97.137402
M1 - 13
N2 - We present ab initio calculations of the excited state properties of liquid water in the framework of many-body Green\textquoterights function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate electronic and optical spectra, and the results are averaged over the different configurations. The optical absorption spectra with the inclusion of excitonic effects are calculated by solving the Bethe-Salpeter equation. The insensitivity of screening effects to a particular configuration make these calculations feasible. The resulting spectra, which are strongly modified by many-body effects, are in good agreement with experiments.
PB - AMERICAN PHYSICAL SOC
PP - ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
PY - 2006
T2 - Phys. Rev. Lett.
TI - Ab initio calculation of optical spectra of liquids: Many-body effects in the electronic excitations of water
UR - http://dx.doi.org/10.1103/PhysRevLett.97.137402
VL - 97
ER -