Search for dissertations about: "dalton program"

Found 2 swedish dissertations containing the words dalton program.

  2. 1. Derivation and application of response functions for nonlinear absorption and dichroisms

    Author : Tobias Fahleson; Patrick Norman; Daniel Crawford; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical spectroscopy; cubic response theory; damped response theory; magnetic circular dichroism; linear birefringence; two-photon absorption; TPA; resonant-inelastic x-ray scattering; RIXS; DALTON program; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : This thesis is titled ’Derivation and application of response functions for nonlinear absorption and dichroisms’ and was written by Tobias Fahleson at the Division of Theoretical Chemistry & Biology at KTH Royal Institute of Technology in Sweden. It explores and expands upon theoretical means of quantifying a number of nonlinear spectroscopies, including two-photon absorption, resonant inelastic x-ray scattering, Jones birefringence, and magnetic circular dichroism. READ MORE

  4. 2. New efficient integral algorithms for quantum chemistry

    Author : Jaime Axel Rosal Sandberg; Zilvinas Rinkevicius; Hans Jørgen Aagaard Jensen; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : The contents of this thesis are centered in the developement of new efficient algorithms for molecular integral evaluation in quantum chemistry, as well as new design and implementation strategies for such algorithms aimed at maximizing their performance and the utilization of modern hardware.This thesis introduces the K4+MIRROR algorithm for 2-electron repulsion integrals, a new ERI integral scheme effective for both segmented and general contraction, which surpasses the performance of all previous ERI analytic algorithms published in the literature. READ MORE