An approach to generalize any kind of collinear functional in density theory noncollinear functionals is proposed. This satisfies the correct limit for functional, guaranteeing that exact after generalization still spins. Besides, it has well-defined and numerically stable derivatives, a desired feature spin-flip time-dependent theory. Furthermore, provides local torque, hinting at its applicat...

The original derivation of Power Functional Theory, Schmidt and Brader, JCP 138, 214101 (2013), is reworked in some detail with a view to clarifying simplifying the logic making explicit various functional dependencies. We note issues development suggest modification that allows us avoid them. In process we also an alternative interpretation our results bears surprising similarities classical D...

the stacking mechanism of the 1h-4h proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridineare constructed. for quantitative description of this process by means of the quamtumchemicalmethod density functional theory (dft) the activation energy (