The charge transfer problem of timedependent density functional theory (TDDFT) is well known. TDDFT also has a problem for extended πsystems even if there is no net charge transfer. Is there a connection? Yes, correlation!
In a recent communication in J. Chem. Phys., Exciton analysis in timedependent density functional theory: How functionals shape excitedstate characters, we discuss the relation between static and dynamic charge transfer effects and their description in TDDFT. It is shown that both kinds of charge transfer are detrimental to local functionals while the problems can be remedied through HartreeFock exchange. The results are interpreted in terms of excitonic correlation. Only the inclusion of HartreeFock exchange leads to bound excitons while effective electronhole repulsion is obtained for local functionals.
Comparing a Monte Carlo tree search and a genetic algorithm for conformational search

I've been playing around with this Monte Carlo tree search (MCTS) code (if
you need a short intro to MCTS click here). I want to learn how to use MCTS
to...
1 week ago
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