scholarly journals Design of auxiliary systems for spectroscopy

2020 ◽  
Vol 224 ◽  
pp. 424-447
Author(s):  
Marco Vanzini ◽  
Francesco Sottile ◽  
Igor Reshetnyak ◽  
Sergio Ciuchi ◽  
Lucia Reining ◽  
...  
Keyword(s):  
Spectral Properties ◽  
Density Functional ◽  
The Self ◽  
Many Body ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Effective Potentials ◽  
Exchange Correlation ◽  
Self Energy ◽  
Many Body Perturbation Theory

In this contribution, we advocate the possibility of designing auxiliary systems with effective potentials or kernels that target only the specific spectral properties of interest and are simpler than the self-energy of many-body perturbation theory or the exchange–correlation kernel of time-dependent density-functional theory.

SELF-ENERGY REVISION OPERATOR THEORY FOR THE MANY-BODY PROBLEM: APPLICATION TO DYNAMICAL PROPERTIES OF THE ELECTRON GAS

2001 ◽  
Vol 15 (19n20) ◽  
pp. 2595-2610 ◽  
Author(s):  
YASUTAMI TAKADA
Keyword(s):  
Density Functional ◽  
Body Problem ◽  
Dynamic Properties ◽  
Electron Gas ◽  
Many Body ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Exchange Correlation ◽  
Self Energy ◽  
The Many

An approximation scheme is proposed for implementing the algorithm to obtain the exact self-energy in the many-body problem [Phys. Rev.B52, 12708 (1995)]. This scheme relates the self-energy revision operator ℱ, the key quantity in the algorithm, with fxc(q,ω) the frequency-dependent exchange-correlation kernel appearing in the time-dependent density functional theory. We illustrate this scheme by applying it to the calculation of dynamic properties of the electron gas at metallic densities.

EXCHANGE–CORRELATION KERNEL IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY DERIVED FROM MANY-BODY THEORY

2004 ◽  
Vol 18 (07) ◽  
pp. 1055-1067 ◽  
Author(s):  
K. KARLSSON ◽  
F. ARYASETIAWAN
Keyword(s):  
Density Functional Theory ◽  
Optical Absorption ◽  
Density Functional ◽  
Time Dependent ◽  
Many Body ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Exchange Correlation ◽  
Many Body Theory ◽  
Dependent Density

We derive a simplified Bethe–Salpeter equation for calculating optical absorption based on the assumption of a local electron–hole interaction. The original four-point equation for the kernel is reduced to a two-point one. A connection to the exchange–correlation kernel in time-dependent density functional theory can be established. The resulting fxc is found to be -W/2 where W contains only the short-range (local) part of the Coulomb screened interaction. This simple approximation was successfully applied to optical absorption spectra of some excitonic crystals, reproducing not only the continuum excitons but also the bound ones.

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

Analytical GGA exchange–correlation kernel calculation in auxiliary density functional theory

2015 ◽  
Vol 114 (7-8) ◽  
pp. 1026-1035 ◽  
Author(s):  
Bernardo Zuniga-Gutierrez ◽  
Andreas M. Köster
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Exchange Correlation

Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel

2005 ◽  
Vol 123 (5) ◽  
pp. 054102 ◽  
Author(s):  
Jun Gao ◽  
Wenli Zou ◽  
Wenjian Liu ◽  
Yunlong Xiao ◽  
Daoling Peng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Excitation Energies ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Exchange Correlation

scholarly journals Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory

2013 ◽  
Vol 110 (14) ◽  
Author(s):  
Fabio Caruso ◽  
Daniel R. Rohr ◽  
Maria Hellgren ◽  
Xinguo Ren ◽  
Patrick Rinke ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Electron Correlation ◽  
Density Functional ◽  
Bond Formation ◽  
Bond Breaking ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory
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