A new method for theoretical spectroscopy of strongly correlated materials - dynamical configuration interaction

Información del proyecto

DCI

Identificador del acuerdo de subvención: 792537

DOI

10.3030/792537

Proyecto finalizado el 31 Mayo 2018

Fecha de la firma de la CE 19 Marzo 2018

Fecha de inicio 1 Octubre 2018

Fecha de finalización 30 Septiembre 2020

Financiado con arreglo a

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coste total

€ 173 857,20

Aportación de la UE

€ 173 857,20

Coordinado por

LUNDS UNIVERSITET
Sweden

Objetivo

As researchers continue to search for new technological materials, they are increasingly exploring the regime of strongly correlated molecules and solids. Strongly correlated materials are those with strongly interacting electrons that cannot be accurately described by simple mean-field methods in physics. Theoretical spectroscopy for strongly correlated materials gives the ability to predict their excited states important for applications - their spectra - by numerical calculations instead of synthesizing and measuring them in the laboratory. However, accurate theoretical spectroscopy for strongly correlated systems is a considerable theoretical challenge. We present a new quantum embedding theory for strong correlation that embeds quantum chemistry inside of many-body perturbation theory (MBPT). In our theory, strongly correlated electrons are treated with configuration interaction (CI) using the exact ab-initio Hamiltonian. Weakly correlated states are treated with less expensive approximations in many-body perturbation theory (GW/BSE). The coupling between the two spaces gives a dynamical correction to the normal CI Hamiltonian, a method that we call dynamical configuration interaction (DCI). The method naturally includes non-local correlation, is systematically improvable by expanding the CI basis, and eliminates the need for frequency dependent quantities common in Green's function embedding. Our goal is to develop an efficient, scalable implementation of DCI and benchmark it against other methods in many-body physics and quantum chemistry. Eventually, we will apply our DCI implementation to porphyrin and phthalocyanine molecules. These molecules host strongly correlated d-electrons at their center and are heavily researched for their potential technological applications. DCI could give a new level of predictive accuracy to the theoretical spectroscopy of strongly correlated systems and unlock their potential for new optoelectronic applications.

Ámbito científico (EuroSciVoc)

• ciencias naturales › ciencias químicas › química física › química cuántica
• ciencias naturales › ciencias físicas › óptica › espectroscopia

Palabras clave

• many-body perturbation theory
• strongly correlated electrons
• green's function
• electronic structure theory
• wave function
• Bethe-Salpeter Equation
• GW
• theoretical spectroscopy

Programa(s)

• H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions PROGRAMA PRINCIPAL
  
• H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
  

Tema(s)

• MSCA-IF-2017 - Individual Fellowships
  

Régimen de financiación

MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)

Convocatoria de propuestas

H2020-MSCA-IF-2017

Coordinador

LUNDS UNIVERSITET

• Aportación neta de la UEn: € 173 857,20
• Dirección: Paradisgatan 5c ; 22100 Lund ; Suecia
• Región: Södra Sverige › Sydsverige › Skåne län
• Tipo de actividad: Higher or Secondary Education Establishments
• Coste total: € 173 857,20