Polaritonic Chemistry Using the Density Matrix Renormalization Group Method.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F24%3A00600115" target="_blank" >RIV/61388955:_____/24:00600115 - isvavai.cz</a>

Alternative codes found

RIV/00216208:11320/24:10493983

Result on the web

<a href="https://hdl.handle.net/11104/0357476" target="_blank" >https://hdl.handle.net/11104/0357476</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.4c00986" target="_blank" >10.1021/acs.jctc.4c00986</a>

Result language

angličtina

Original language name

Polaritonic Chemistry Using the Density Matrix Renormalization Group Method.

Original language description

The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for simulating polaritonic chemistry under electronic strong coupling, their capabilities are limited, especially in cases where the molecule also features strong electronic correlation. To bridge this gap, we have developed a novel method for cavity QED calculations utilizing the Density Matrix Renormalization Group (DMRG) algorithm in conjunction with the Pauli-Fierz Hamiltonian. Our approach is applied to investigate the effect of the cavity on the S0-S1 transition of n-oligoacenes, with n ranging from 2 to 5, encompassing 22 fully correlated pi orbitals in the largest pentacene molecule. Our findings indicate that the influence of the cavity intensifies with larger acenes. Additionally, we demonstrate that, unlike the full determinantal representation, DMRG efficiently optimizes and eliminates excess photonic degrees of freedom, resulting in an asymptotically constant computational cost as the photonic basis increases.

Czech name

—

Czech description

—

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

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2024

Confidentiality

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

Name of the periodical

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

1549-9626

Volume of the periodical

20

Issue of the periodical within the volume

21

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

9424-9434

UT code for WoS article

001340132000001

EID of the result in the Scopus database

2-s2.0-85208594846