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The density matrix renormalization group for ab initio quantum chemistry
Sebastian Wouters, Dimitri Van Neck
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the…
DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
Sebastian Wouters, Thomas Bogaerts, Pascal Van Der Voort +2
We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [Wouters et al., Comput. Phys. Commun. 185, 1501 (2014)], to stu…
Accurate variational electronic structure calculations with the density matrix renormalization group
Sebastian Wouters
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MP…
Projector quantum Monte Carlo with matrix product states
Sebastian Wouters, Brecht Verstichel, Dimitri Van Neck +1
We marry tensor network states (TNS) and projector quantum Monte Carlo (PMC) to overcome the high computational scaling of TNS and the sign problem of PMC. Using TNS as trial wavef…
CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
Sebastian Wouters, Ward Poelmans, Paul W. Ayers +1
The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the…