Singlet–triplet gaps in diradicals obtained with diffusion quantum Monte Carlo using a Slater–Jastrow trial wavefunction with a minimum number of determinants-Reference-Cited by-同舟云学术

Singlet–triplet gaps in diradicals obtained with diffusion quantum Monte Carlo using a Slater–Jastrow trial wavefunction with a minimum number of determinants

Published:2019 Issue:36 Volume:21 Page:20422-20431
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhou Xiaojun¹²³⁴⁵^ORCID,Wang Fan¹²³⁴⁵^ORCID

Affiliation:

1. Institute of Atomic and Molecular Physics

2. Key Laboratory of High Energy Density Physics and Technology

3. Ministry of Education

4. Sichuan University

5. Chengdu

Abstract

Reliable singlet–triplet gaps of diradicals are achieved with FN-DMC using the simplest ansatz for the trial wavefunction.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP03045J

Reference87 articles.

1. The Electronic Properties of Diradicals

2. W. T. Borden , Diradicals , Wiley , New York , 1982

3. Neutral and Charged Biradicals, Zwitterions, Funnels in S1, and Proton Translocation: Their Role in Photochemistry, Photophysics, and Vision

4. Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals

5. Stretching bonds in main group element compounds—Borderlines between biradicals and closed-shell species

Cited by 4 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. Molecules in Environments: Toward Systematic Quantum Embedding of Electrons and Drude Oscillators;Physical Review Letters;2023-11-30

2. Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals;The Journal of Chemical Physics;2022-03-28

3. Diffusion Monte Carlo method on small boron clusters using single- and multi- determinant–Jastrow trial wavefunctions;The Journal of Chemical Physics;2021-01-14

4. Diffusion quantum Monte Carlo calculations with a recent generation of effective core potentials for ionization potentials and electron affinities;Physical Review A;2019-12-03