Date
Tue, 08 Nov 2016
14:30
Location
L5
Speaker
Pranav Singh
Organisation
Mathematical Institute



Nested commutators of differential operators appear frequently in the numerical solution of equations of quantum mechanics. These are expensive to compute with and a significant effort is typically made to avoid such commutators. In the case of Magnus-Lanczos methods, which remain the standard approach for solving Schrödinger equations featuring time-varying potentials, however, it is not possible to avoid the nested commutators appearing in the Magnus expansion.

We show that, when working directly with the undiscretised differential operators, these commutators can be simplified and are fairly benign, cost-wise. The caveat is that this direct approach compromises structure -- we end up with differential operators that are no longer skew-Hermitian under discretisation. This leads to loss of unitarity as well as resulting in numerical instability when moderate to large time steps are involved. Instead, we resort to working with symmetrised differential operators whose discretisation naturally results in preservation of structure, conservation of unitarity and stability
 

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