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math.NA2024
A posteriori error estimates for Schr{ö}dinger operators discretized with linear combinations of atomic orbitals
Geneviève Dusson, Mi-Song Dupuy, Ioanna-Maria Lygatsika
We establish guaranteed and practically computable a posteriori error bounds for source problems and eigenvalue problems involving linear Schr{ö}dinger operators with atom-centered…
math.NA2024
A space-time variational formulation for the many-body electronic Schr{ö}dinger evolution equation
Mi-Song Dupuy, Virginie Ehrlacher, Clément Guillot
We prove in this paper that the solution of the time-dependent Schr{ö}dinger equation can be expressed as the solution of a global space-time quadratic minimization problem that is…