A Jacobi-Davidson based direct linear method avoids storing Hamiltonian and overlap matrices in variational Monte Carlo optimization, cutting wall time and memory while reaching the same or lower energies on systems up to about 60,000 parameters.
In the Jacobi- Davidson scheme, F = (I − uB · u†)(A − θ · B)(I − u · uB†)
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An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo
A Jacobi-Davidson based direct linear method avoids storing Hamiltonian and overlap matrices in variational Monte Carlo optimization, cutting wall time and memory while reaching the same or lower energies on systems up to about 60,000 parameters.