## This content will become publicly available on February 8, 2020

## Benchmark of correlation matrix renormalization method in molecule calculations

## Abstract

In this paper, we report benchmark calculations of the correlation matrix renormalization (CMR) approach for 23 molecules in the well-established G2 molecule set. This subset represents molecules with spin-singlet ground state in a variety of chemical bonding and coordination environments. The QUAsi-atomic minimal basis-set orbitals (QUAMBOs) are used as local orbitals in both CMR and full configuration interaction (FCI) calculations for comparison. The results obtained from the calculations are also compared with available experimental data. It is shown that the CMR method produces binding and dissociation energy curves in good agreement with the QUAMBO-FCI calculations as well as experimental results. Finally, the CMR benchmark calculations yield a standard deviation of 0.09 Å for the equilibrium bond length and 0.018 Hartree/atom for the formation energy, with a gain of great computational efficiency which scales like Hartree–Fock method.

- Authors:

- Qingdao University, Shandong (China)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)

- Publication Date:

- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)

- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

- OSTI Identifier:
- 1498685

- Report Number(s):
- IS-J-9890

Journal ID: ISSN 0953-8984

- Grant/Contract Number:
- AC02-07CH11358; 21773132

- Resource Type:
- Accepted Manuscript

- Journal Name:
- Journal of Physics. Condensed Matter

- Additional Journal Information:
- Journal Volume: 31; Journal Issue: 19; Journal ID: ISSN 0953-8984

- Publisher:
- IOP Publishing

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

### Citation Formats

```
Zhang, Han, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Benchmark of correlation matrix renormalization method in molecule calculations. United States: N. p., 2019.
Web. doi:10.1088/1361-648X/ab05b3.
```

```
Zhang, Han, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, & Ho, Kai-Ming. Benchmark of correlation matrix renormalization method in molecule calculations. United States. doi:10.1088/1361-648X/ab05b3.
```

```
Zhang, Han, Lu, Wen-Cai, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Fri .
"Benchmark of correlation matrix renormalization method in molecule calculations". United States. doi:10.1088/1361-648X/ab05b3.
```

```
@article{osti_1498685,
```

title = {Benchmark of correlation matrix renormalization method in molecule calculations},

author = {Zhang, Han and Lu, Wen-Cai and Yao, Yong-Xin and Wang, Cai-Zhuang and Ho, Kai-Ming},

abstractNote = {In this paper, we report benchmark calculations of the correlation matrix renormalization (CMR) approach for 23 molecules in the well-established G2 molecule set. This subset represents molecules with spin-singlet ground state in a variety of chemical bonding and coordination environments. The QUAsi-atomic minimal basis-set orbitals (QUAMBOs) are used as local orbitals in both CMR and full configuration interaction (FCI) calculations for comparison. The results obtained from the calculations are also compared with available experimental data. It is shown that the CMR method produces binding and dissociation energy curves in good agreement with the QUAMBO-FCI calculations as well as experimental results. Finally, the CMR benchmark calculations yield a standard deviation of 0.09 Å for the equilibrium bond length and 0.018 Hartree/atom for the formation energy, with a gain of great computational efficiency which scales like Hartree–Fock method.},

doi = {10.1088/1361-648X/ab05b3},

journal = {Journal of Physics. Condensed Matter},

number = 19,

volume = 31,

place = {United States},

year = {2019},

month = {2}

}