Predicting the FCI Energy of Large Systems to Chemical Accuracy from Restricted Active Space Density Matrix Renormalization Group Calculations-Reference-Cited by-同舟云学术

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Predicting the FCI Energy of Large Systems to Chemical Accuracy from Restricted Active Space Density Matrix Renormalization Group Calculations

Published:2023-12-18 Issue:1 Volume:20 Page:87-102
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Friesecke Gero¹,Barcza Gergely²,Legeza Örs²³^ORCID

Affiliation:

1. Department of Mathematics, Technical University of Munich, München 85748, Germany

2. Strongly Correlated Systems Lendület Research Group, Wigner Research Centre for Physics, Budapest H-1525, Hungary

3. Institute for Advanced Study, Technical University of Munich, Germany, Lichtenbergstrasse 2a, Garching 85748, Germany

Funder

Technische Universit?t M?nchen

Basic Energy Sciences

Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal

Quantum Information National Laboratory of Hungary

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01001

Reference73 articles.

1. Spinning around in Transition-Metal Chemistry

2. Modern multireference methods and their application in transition metal chemistry

3. Ab Initio Methods in First‐Row Transition Metal Chemistry

4. A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II

5. Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Spectroscopy of N = 50 isotones with the valence-space density matrix renormalization group;Physics Letters B;2024-08

2. Low-Cost Generation of Optimal Molecular Orbitals for Multireference CI Expansion: Natural Orbitals Versus Rényi Entropy Minimized Orbitals Provided by the Density Matrix Renormalization Group;Progress in Theoretical Chemistry and Physics;2024

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