4 papers
Capturing Multireference Excited States by Constrained DFT
Nell Karpinski, Pablo Ramos, Michele Pavanello
The computation of excited electronic states with commonly employed (approximate) methods is challenging, typically yielding states of lower quality than the corresponding ground s…
Ab-initio structure and dynamics of supercritical CO2
Wenhui Mi, Pablo Ramos, Jack Maranhao +1
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and…
Static Correlation Density Functional Theory
Pablo Ramos, Michele Pavanello
Over the years, several schemes have been proposed to describe multireference systems with Kohn-Sham Density Functional Theory. Problematic is the combination of two aspects: the K…
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Pablo Ramos, Markos Papadakis, Michele Pavanello
We have carried out a thorough benchmark of the FDE-ET method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 non-additive kineti…