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Persistent URL http://purl.org/net/epubs/work/52852
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Record Id 52852
Title Statistical average of model orbital potentials for extended systems : calculation of the optical absorption spectrum of liquid water
Abstract Time-dependent density-functional theory (TD-DFT) calculations of the electronic response of molecular and bulk liquid water, based on a very accurate orbital dependent ground state exchange-correlation potential, the Statistical Average of (Model) Orbital Potentials (SAOP), and on the Adiabatic Local Density Approximation (ALDA) for the exchange correlation kernel are described. The quality of the calculated excitation energies, both in the molecule and in the liquid, is assessed by comparison to hybrid TD-DFT calculations and experimental data. A combination of classical molecular dynamics simulations and TD-DFT calculations sampling several disordered configurations of a small liquid sample is then used to simulate the optical absorption spectrum in the region 0-15~eV. The resulting room-temperature absorption profile is discussed in connection with previous TD-DFT calculations, as well as with results from Green's function theory and experiment.
Organisation CSE , CSE-CMSG , STFC
Keywords Physics , RALSpace 2011-2012
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Language English (EN)
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Journal Article J Phys Chem 132 (2010): 184513. doi:10.1063/1.3414351 2010