Sample records for quantum computing

Sample records 1 - 3 shown.


Uma metodologia para o projeto teórico de conversores moleculares de luz/ A methodology for the theoretical design of light conversion molecular devices

Andrade, Antônio V. M. de; Costa Jr., Nivan B. da; Simas, Alfredo M.; Longo, Ricardo L.; Malta, Oscar L.; Sá, Gilberto F. de

Resumo em inglês Recentlly, we have proposed the representation of lanthanides within AM1 as sparkles for the purpose of obtaing ground state geometries of their complexes. We tested our quantum chemical sparkle model (SMLC/AM1) for the prediction of the crystallographic structure of complexes with coordination number nine, eight and seven. A technique is introduced for the theoretical prediction of eletronic spectra of the organic part of lanthanide complexes by replacing the metal ion b (mais) y a point charge with the ligands held in their positions as determined by the SMLC/AM1, and by computing the theoretical spectra via the intermediate neglect of differential overlap/spectroscopic-configuration interaction (INDO/S-CI).

Scientific Electronic Library Online (Portuguese)


Técnicas para análise de desempenho de computadores/ Technics for computer performance analysis

Vazquez, Pedro A. M.

Resumo em inglês A series of open source benchmarks for computer performance analysis of personal computers with a focus on computational chemistry calculations is presented. The results returned by these tests are discussed and used to correlate with the actual performance of a set of computers available for research on two computing intensive fields of chemistry, quantum chemical and molecular simulation calculations.

Scientific Electronic Library Online (Portuguese)


Computação em química teórica: informações técnicas/ Computation in theoretical chemistry: technical informations

Morgon, Nelson Henrique

Resumo em inglês The purpose of this work is to demonstrate the usefulness of low cost high performance computers. It is presented technics and software packages used by computational chemists. Access to high-performance computing power remains crucial for many computational quantum chemistry. So, this work introduces the concept of PC cluster, an economical computing plataform.

Scientific Electronic Library Online (Portuguese)