English
norskBlar i forfatter "Thorvaldsen, Andreas johan"
Viser treff 1-3 av 3
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Analytic cubic and quartic force fields using density-functional theory
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014) -
Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: The first dipole hyperpolarizability of retinal and related molecules
(Journal article; Tidsskriftartikkel; Peer reviewed, 2014-01-09)We present a general approach for the analytic calculation of pure vibrational contributions to the molecular (hyper)polarizabilities at the density-functional level of theory. The analytic approach allows us to study large molecules, and we apply the new code to the study of the first dipole hyperpolarizabilities of retinal and related molecules. We investigate the importance of electron ... -
Gauge-origin independent calculations of Jones birefringence
(Journal article; Tidsskriftartikkel; Peer reviewed, 2011)We present the first gauge-origin independent formulation of Jones birefringence at the Hartree–Fock level of theory. Gauge-origin independence is achieved through the use of London atomic orbitals. The implementation is based on a recently proposed atomic orbital-based response theory formulation that allows for the use of both time- and perturbation-dependent basis sets [Thorvaldsen, Ruud, Kristensen, ...
