How is the open boundary condition in CASINO being set specifically? For example, if I want to simulate a single exciton or trion (not fluid phase) in a bilayer system, how is the open boundary condition being formulated?
Another related question: for single exciton or trion system in open boundary condition, do we expect we get the same result using the periodic boundary condition but at very large rs (to infinity) limit?
Open Boundary Condition in CASINO
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Neil Drummond
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Re: Open Boundary Condition in CASINO
In aperiodic calculations, particles and complexes are allowed to move freely. If a complex is bound to a fixed impurity ion then the complex will remain in the vicinity of the fixed ion over the course of a VMC or DMC simulation. If there are no fixed ions or external potentials then the wave function only depends on the relative positions of the particles and hence the complex will diffuse away from the origin over the course of a simulation. Likewise, if a complex is unbound then its daughter fragments will diffuse apart.
An isolated system can be described by placing it in a periodic cell and taking the limit that the cell size goes to infinity. In practice it is better to avoid using a periodic cell if it is possible to do so.
Best wishes,
Neil.
An isolated system can be described by placing it in a periodic cell and taking the limit that the cell size goes to infinity. In practice it is better to avoid using a periodic cell if it is possible to do so.
Best wishes,
Neil.