Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet–Triplet Gaps of Biradicals

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F22%3A00557671" target="_blank" >RIV/61388955:_____/22:00557671 - isvavai.cz</a>

Result on the web

<a href="http://hdl.handle.net/11104/0331580" target="_blank" >http://hdl.handle.net/11104/0331580</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpclett.2c00993" target="_blank" >10.1021/acs.jpclett.2c00993</a>

Result language

angličtina

Original language name

Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet–Triplet Gaps of Biradicals

Original language description

Strong electron correlation can be captured with multireference wave function methods, but an accurate description of the electronic structure requires accounting for the dynamic correlation, which they miss. In this work, a new approach for the correlation energy based on the adiabatic connection (AC) is proposed. The ACn method accounts for terms up to order n in the coupling constant, and it is size-consistent and free from instabilities. It employs the multireference random phase approximation and the Cholesky decomposition technique, leading to a computational cost growing with the fifth power of the system size. Because of the dependence on only one- and two-electron reduced density matrices, ACn is more efficient than existing ab initio multireference dynamic correlation methods. ACn affords excellent results for singlet–triplet gaps of challenging organic biradicals. The development presented in this work opens new perspectives for accurate calculations of systems with dozens of strongly correlated electrons.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

—

Volume of the periodical

13

Issue of the periodical within the volume

20

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

4570-4578

UT code for WoS article

000806610000024

EID of the result in the Scopus database

2-s2.0-85131107208