What question did this study set out to answer?

To evaluate the practical capabilities, accuracy, and computational costs of the ab-initio density matrix renormalization group across diverse molecular systems.

January 15, 2015The Journal of Chemical PhysicsOpen Access

The ab-initio density matrix renormalization group in practice

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Authors

RORoberto Olivares‐AmayaAcorn WHWeifeng HuHarbin Medical University NNNaoki NakataniTokyo Metropolitan University

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Implication

Computational analysis reveals practical performance benchmarks for density matrix renormalization group across complex molecules, highlighting optimal problem selection in quantum chemistry.

Key Points

To evaluate the practical capabilities, accuracy, and computational costs of the ab-initio density matrix renormalization group across diverse molecular systems.
Applied the ab-initio density matrix renormalization group (DMRG) computational framework from the user perspective in quantum chemistry.
Evaluated performance on a diverse molecular benchmark suite including π-electron systems, main-group dimers, transition metal dimers, Mn-oxo-salen, and Fe-porphine complexes.
Established practical bounds on achievable accuracy and maximum system sizes feasible for routine computational chemistry workflows.
Identified critical electronic factors determining computational difficulty across organic conjugated systems and multireference organometallic complexes.

Cite This Study

Olivares‐Amaya et al. (2015) studied this question.

synapsesocial.com/papers/69dd48b07808b00a4799c203 https://doi.org/10.1063/1.4905329

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Implication

Computational analysis reveals practical performance benchmarks for density matrix renormalization group across complex molecules, highlighting optimal problem selection in quantum chemistry.

The ab-initio density matrix renormalization group in practice

Discussion

Member takes

Implication

Key Points

Cite This Study

The ab-initio density matrix renormalization group in practice

Discussion

Member takes

Implication

Key Points

Cite This Study

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