Analysis of electron-correlation effects in strongly correlated systems (N2 and N2+) by applying the density-matrix renormalization-group method and quantum information theory

Christian Stemmle, Beate Paulus, O. Legeza

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The dissociation of N2 and N2+ has been studied by using the ab initio density-matrix renormalization-group (DMRG) method. Accurate potential energy surfaces (PESs) have been obtained for the electronic ground states of N2 (X1Σg+) and N2+ (X2Σg+) as well as for the N2+ excited state B2Σu+. Inherent to the DMRG approach, the eigenvalues of the reduced density matrix (ρ) and their correlation functions are at hand. Thus we can apply quantum information theory directly and investigate how the wave function changes along the PES and depict differences between the different states. Moreover, by characterizing quantum entanglement between different pairs of orbitals and analyzing the reduced density matrix, we achieved a better understanding of the multireference character featured by these systems.

Original languageEnglish
Article number022505
JournalPhysical Review A
Volume97
Issue number2
DOIs
Publication statusPublished - Feb 13 2018

Fingerprint

information theory
renormalization group methods
electrons
potential energy
eigenvalues
wave functions
dissociation
orbitals
ground state
electronics
excitation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

@article{bf8be7a7d67d45a38f5de55649615e59,
title = "Analysis of electron-correlation effects in strongly correlated systems (N2 and N2+) by applying the density-matrix renormalization-group method and quantum information theory",
abstract = "The dissociation of N2 and N2+ has been studied by using the ab initio density-matrix renormalization-group (DMRG) method. Accurate potential energy surfaces (PESs) have been obtained for the electronic ground states of N2 (X1Σg+) and N2+ (X2Σg+) as well as for the N2+ excited state B2Σu+. Inherent to the DMRG approach, the eigenvalues of the reduced density matrix (ρ) and their correlation functions are at hand. Thus we can apply quantum information theory directly and investigate how the wave function changes along the PES and depict differences between the different states. Moreover, by characterizing quantum entanglement between different pairs of orbitals and analyzing the reduced density matrix, we achieved a better understanding of the multireference character featured by these systems.",
author = "Christian Stemmle and Beate Paulus and O. Legeza",
year = "2018",
month = "2",
day = "13",
doi = "10.1103/PhysRevA.97.022505",
language = "English",
volume = "97",
journal = "Physical Review A",
issn = "2469-9926",
publisher = "American Physical Society",
number = "2",

}

TY - JOUR

T1 - Analysis of electron-correlation effects in strongly correlated systems (N2 and N2+) by applying the density-matrix renormalization-group method and quantum information theory

AU - Stemmle, Christian

AU - Paulus, Beate

AU - Legeza, O.

PY - 2018/2/13

Y1 - 2018/2/13

N2 - The dissociation of N2 and N2+ has been studied by using the ab initio density-matrix renormalization-group (DMRG) method. Accurate potential energy surfaces (PESs) have been obtained for the electronic ground states of N2 (X1Σg+) and N2+ (X2Σg+) as well as for the N2+ excited state B2Σu+. Inherent to the DMRG approach, the eigenvalues of the reduced density matrix (ρ) and their correlation functions are at hand. Thus we can apply quantum information theory directly and investigate how the wave function changes along the PES and depict differences between the different states. Moreover, by characterizing quantum entanglement between different pairs of orbitals and analyzing the reduced density matrix, we achieved a better understanding of the multireference character featured by these systems.

AB - The dissociation of N2 and N2+ has been studied by using the ab initio density-matrix renormalization-group (DMRG) method. Accurate potential energy surfaces (PESs) have been obtained for the electronic ground states of N2 (X1Σg+) and N2+ (X2Σg+) as well as for the N2+ excited state B2Σu+. Inherent to the DMRG approach, the eigenvalues of the reduced density matrix (ρ) and their correlation functions are at hand. Thus we can apply quantum information theory directly and investigate how the wave function changes along the PES and depict differences between the different states. Moreover, by characterizing quantum entanglement between different pairs of orbitals and analyzing the reduced density matrix, we achieved a better understanding of the multireference character featured by these systems.

UR - http://www.scopus.com/inward/record.url?scp=85042127207&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85042127207&partnerID=8YFLogxK

U2 - 10.1103/PhysRevA.97.022505

DO - 10.1103/PhysRevA.97.022505

M3 - Article

AN - SCOPUS:85042127207

VL - 97

JO - Physical Review A

JF - Physical Review A

SN - 2469-9926

IS - 2

M1 - 022505

ER -