scholarly journals First-principles energetics of water clusters and ice: A many-body analysis

2013 ◽  
Vol 139 (24) ◽  
pp. 244504 ◽  
Author(s):  
M. J. Gillan ◽  
D. Alfè ◽  
A. P. Bartók ◽  
G. Csányi
Keyword(s):  
First Principles ◽  
Water Clusters ◽  
Many Body

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.

scholarly journals Strong second harmonic generation in SiC, ZnO, GaN two-dimensional hexagonal crystals from first-principles many-body calculations

2015 ◽  
Vol 17 (14) ◽  
pp. 9533-9540 ◽  
Author(s):  
C. Attaccalite ◽  
A. Nguer ◽  
E. Cannuccia ◽  
M. Grüning
Keyword(s):  
Second Harmonic Generation ◽  
Real Time ◽  
Harmonic Generation ◽  
First Principles ◽  
Function Theory ◽  
Second Harmonic ◽  
Two Dimensional ◽  
Many Body ◽  
Ti:Sapphire Laser ◽  
Hexagonal Crystals

By using a real-time approach based on Green's function theory we predict a strong second-harmonic generation (SHG) for frequencies at which Ti:sapphire laser operates and for which the materials are transparent.

Pros and cons of time-dependent hybrid density functional approach to optical spectra of solids: a case study of CeO2

2021 ◽  
Author(s):  
Huai-Yang Sun ◽  
Shuo-Xue Li ◽  
Hong Jiang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Computational Cost ◽  
Optical Spectra ◽  
First Principles Calculation ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Pros And Cons ◽  
Hybrid Density Functional

Prediction of optical spectra of complex solids remains a great challenge for first-principles calculation due to the huge computational cost of the state-of-the-art many-body perturbation theory based GW-Bethe Salpeter equation...

First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline

2016 ◽  
Vol 30 (14) ◽  
pp. 1650077 ◽  
Author(s):  
Hajar Nejatipour ◽  
Mehrdad Dadsetani
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Binding Energies ◽  
Many Body ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Independent Particle ◽  
Excitonic Effects ◽  
Comprehensive Study

In a comprehensive study, structural properties, electronic structure and optical response of crystalline o-phenanthroline were investigated. Our results show that in generalized gradient approximation (GGA) approximation, o-phenanthroline is a direct bandgap semiconductor of 2.60 eV. In the framework of many-body approach, by solving the Bethe–Salpeter equation (BSE), dielectric properties of crystalline o-phenanthroline were studied and compared with phenanthrene. Highly anisotropic components of the imaginary part of the macroscopic dielectric function in o-phenanthroline show four main excitonic features in the bandgap region. In comparison to phenanthrene, these excitons occur at lower energies. Due to smaller bond lengths originated from the polarity nature of bonds in presence of nitrogen atoms, denser packing, and therefore, a weaker screening effect, exciton binding energies in o-phenanthroline were found to be larger than those in phenanthrene. Our results showed that in comparison to the independent-particle picture, excitonic effects highly redistribute the oscillator strength.

Accurate First Principles Calculation of Many-Body Interactions

1991 ◽  
Vol 5 (1) ◽  
pp. 57-71 ◽  
Author(s):  
Gregory J. Tawa ◽  
Jules W. Moskowitz ◽  
Paula A. Whitlock ◽  
Kevin E. Schmidt
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Many Body ◽  
Many Body Interactions

scholarly journals Many-Body Effects in FeN4 Center Embedded in Graphene

2020 ◽  
Vol 10 (7) ◽  
pp. 2542 ◽  
Author(s):  
Andrew Allerdt ◽  
Hasnain Hafiz ◽  
Bernardo Barbiellini ◽  
Arun Bansil ◽  
Adrian E. Feiguin
Keyword(s):  
Transition Metal Complexes ◽  
First Principles ◽  
Density Functional ◽  
Coulomb Repulsion ◽  
Density Matrix Renormalization Group ◽  
Orbital Interaction ◽  
Many Body ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Density Matrix Renormalization

We introduce a computational approach to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a multi-orbital Anderson impurity Hamiltonian starting from first principles considerations that qualitatively reproduce generalized gradient approximation (GGA)+U results when ignoring inter-orbital Coulomb repulsion U ′ and Hund exchange J. An exact canonical transformation is used to reduce the dimensionality of the problem and make it amenable to DMRG calculations, including all many-body terms (both intra- and inter-orbital), which are treated in a numerically exact way. We apply this technique to FeN 4 centers in graphene and show that the inclusion of these terms has dramatic effects: as the iron orbitals become single occupied due to the Coulomb repulsion, the inter-orbital interaction further reduces the occupation, yielding a non-monotonic behavior of the magnetic moment as a function of the interactions, with maximum polarization only in a small window at intermediate values of the parameters. Furthermore, U ′ changes the relative position of the peaks in the density of states, particularly on the iron d z 2 orbital, which is expected to affect the binding of ligands greatly.

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