期刊
CHIMIA
卷 70, 期 4, 页码 244-251出版社
SWISS CHEMICAL SOC
DOI: 10.2533/chimia.2016.244
关键词
ab initio quantum chemistry; DMRG; Matrix product operators; Strong electron correlation; Tensor network states
资金
- ETH Zurich [ETH-34 12-2, FEL-27 14-1]
- Schweizerischer Nationalfonds [200020 156598]
- Fonds der Chemischen Industrie
- Villum foundation
- Swiss National Science Foundation (SNF) [200020_156598] Funding Source: Swiss National Science Foundation (SNF)
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.
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