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non-periodic plane wave Hamiltonians #346

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babbush opened this issue May 23, 2018 · 0 comments
Open

non-periodic plane wave Hamiltonians #346

babbush opened this issue May 23, 2018 · 0 comments
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@babbush
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@babbush babbush commented May 23, 2018

Plane waves are periodic basis functions. If one tries to use them to simulate systems of reduced periodicity (i.e. periodic in two-dimensions like graphene, one-dimension like a polymer, or zero-dimensions like a single-molecule in vacuum) then the basis introduces errors from the system interacting with a spurious periodic image that shouldn't be there. In Appendix E, Section 2 of Phys. Rev. X 8, 011044 we describe a well-known method for exponentially suppressing these periodic images. It would be great to have this implemented for our plane and dual basis Hamiltonians in OpenFermion.

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