So much fun stuff has been going on that I’ve been neglecting to post. Let me summarize some developments:
- Figures from Triet’s research will be featured in the Shamrock Series 5k.
- Dr. Susi Lehtola will be visiting our group in November from Martin Head Gordon’s group in Berkeley.
- I’ll be charing a session about dissipative states at ACS San Diego, and participating in a Forum in the Comp Section.
- Finally my favorite: I have realized a correlated electronic dynamics which preserves positivity and yet changes natural orbital occupations! This is a the culmination of years of effort and thought. This methodology can be used to study dynamics in fractionally occupied, strongly correlated systems (a hard problem). The method can be considered an improvement to RPA, and like it’s parent it is non-linear, actually fifth order in the 1RDM. The non-linearity is what allows this 1RDM method to preserve positivity while avoiding any memory kernel. The Kernel is effectively time dependent, but that time dependence is just a time-local function of the instantaneous density matrix. People who are interested in non-adiabatic TDDFT functionals: take note! performance of this EOM for excitation energies will be published shortly. Here’s a teaser plot of the electronic entropy growing with time (fs) . This is a strongly correlated 4 electron system where orbital occupations in the exact state should be roughly ~(0,0,0,0,1,1,1,1)…