Sökning: "Berta Fernández Rodríguez"

Hittade 1 avhandling innehållade orden Berta Fernández Rodríguez.

1. 1. Implementation of complex polarization propagator theory for linear response properties of large molecular systems

   Författare :Manuel Brand; Patrick Norman; Berta Fernández Rodríguez; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Sammanfattning : Since its beginning, the remarkable development from the first commercially available computers toward exascale supercomputers just within the span of a lifetime has been closely intertwined with the perpetual quest for the utilization of the arising computing power for the avail of theoretical chemistry. With the aim of further pushing the limits of computationally accessible molecular system sizes, this thesis includes the presentation of programming efforts, which brought forth two quantum chemical software codes, as well as a range of ab initio studies on carbon-based systems, enabled by the former. LÄS MER