Open Boundary Condition in CASINO

General discussion of quantum Monte Carlo in electronic structure theory
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jiahuinie
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Joined: Mon Aug 26, 2024 8:51 pm

Open Boundary Condition in CASINO

Post by jiahuinie »

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?
Neil Drummond
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Location: Lancaster
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Re: Open Boundary Condition in CASINO

Post by Neil Drummond »

Please see my reply to this question in "The CASINO program" forum.

Best wishes,

Neil.
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