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. (C) 2004 American Institute of Physics.