An algorithm for large scale density matrix renormalization group calculations.
We describe in detail our high-performance density matrix renormalization group (DMRG) algorithm for solving the electronic Schrodinger equation. We illustrate the linear scalability of our algorithm with calculations on up to 64 processors. The use of massively parallel machines in conjunction with our algorithm considerably extends the range of applicability of the DMRG in quantum chemistry.
Department of Chemistry, University of Cambridge, CB2 1EW, United Kingdom.
Garnet Kin-Lic
GK
Chan