Sökning: "Hans Jörgen Aagaard Jensen"
Hittade 3 avhandlingar innehållade orden Hans Jörgen Aagaard Jensen.
1. Theoretical Description of Electronic Transitions in Large Molecular Systems in the Optical and X-Ray Regions
Sammanfattning : The size and conformational complexity of proteins and other large systems represent major challenges for today's methods of quantum chemistry.This thesis is centered around the development of new computational tools to gain molecular-level insight into electronic transitions in such systems. LÄS MER
2. Extending the capabilities of polarizable embedding through damped linear response theory
Sammanfattning : One of the greater challenges of modern quantum chemistry is to meet the growing demands of a detailed description of macro molecules, such as proteins and RNA/DNA. The size of such systems make it an almost impossible task to, from first principle calculations, obtain any detailed information regarding electronic structure. LÄS MER
3. New efficient integral algorithms for quantum chemistry
Sammanfattning : 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. LÄS MER