Computational Aspects o f the One Body Reduced Density Matrix Functional Theory
Resear chers are increasingly using computer simulations to develop new drug s and materials. This saves time and costs, because promising molecul es can first be tested digitally before laboratory studies are requir ed. Still, some chemical processes remain difficult to simulate accur ately, especially so-called "highly correlated systems," which arise, for example, when chemical bonds are stretched.
Quantum chemis t Nicolas Cartier developed a new algorithm that significantly speeds up these complex calculations. His research focuses on a relatively little-explored method within quantum chemistry: reduced density matr ix functional theory (RDMFT). Using his approach, calculations can of ten be performed up to 10 times faster than before.
Moreover, a ccording to Cartier, there is potential to make the method even much more efficient via a completely new computational approach, although further research is needed to do so. Thanks to the acceleration, RDMF T calculations not only become more practical, but also usable for la rger and more realistic molecules.
Faster and more accurate sim ulations can accelerate the development of new drugs, contribute to s ustainable alternatives to petrochemicals and help develop innovative agrochemical applications for food production. Problems hitherto too complex to reliably simulate may thus come within reach of researche rs and companies.
Learn more about the dissertation
DESCRIPTION: Researchers are increasingly using computer simulations t o develop new drugs and materials. This saves time and costs, because promising molecules can first be tested digitally before laboratory studies are required. Still, some chemical processes remain difficult to simulate accurately, especially so-called "highly correlated syst ems," which arise, for example, when chemical bonds are stretched. Qu antum chemist Nicolas Cartier developed a new algorithm that signific antly speeds up these complex calculations. His research focuses on a relatively little-explored method within quantum chemistry: reduced density matrix functional theory (RDMFT). Using his approach, calcula tions can often be performed up to 10 times faster than before. Moreo ver, according to Cartier, there is potential to make the method even much more efficient via a completely new computational approach, alt hough further research is needed to do so. Thanks to the acceleration , RDMFT calculations not only become more practical, but also usable for larger and more realistic molecules. Faster and more accurate sim ulations can accelerate the development of new drugs, contribute to s ustainable alternatives to petrochemicals and help develop innovative agrochemical applications for food production. Problems hitherto too complex to reliably simulate may thus come within reach of researche rs and companies. Learn more about the dissertation Computati onal Aspects of the One Body Reduced Density Matrix Functional Theory END:VEVENT END:VCALENDAR