Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physreva.46.5478 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Strain-engineered bright excitons and a nearly flat band in monolayer SnNBr for high-speed LED applications.
Phys Chem Chem Phys
January 2025
Institute of Nano Science and Technology, Knowledge City, Sector 81, Manauli, Mohali, Punjab 140306, India.
With the ever-increasing volume of data, the need for systems that can handle massive datasets is becoming gradually critical. High performance visible light communication (VLC) systems offer an expedient solution, yet its widespread adoption is hindered by the limited modulation bandwidth of light emitting diodes (LEDs). Through many-body perturbation theory within the approximation and the Bethe-Salpeter equation (BSE) approach, this work introduces a novel approach to achieving exceptionally high modulation bandwidth by utilizing the nearly flat bands in two-dimensional semiconductors, using SnNBr monolayer as a prototype material for overcoming this bottleneck.
View Article and Find Full Text PDFReal-Time Dyson-Expansion Scheme: Efficient Inclusion of Dynamical Correlations in Nonequilibrium Spectral Properties.
Phys Rev Lett
November 2024
Department of Chemistry and Biochemistry, University of California, Santa Barbara, Santa Barbara, California 93117, USA and Department of Materials, University of California, Santa Barbara, Santa Barbara 93117, USA.
Time-resolved photoemission spectroscopy is the key technique to probe the real-time nonequilibrium dynamics of electronic states. Theoretical predictions of the time dependent spectral function for realistic systems is however, a challenge. Employing the Kadanoff-Baym equations to find this quantity results in a cubic scaling in the total number of time steps, quickly becoming prohibitive and often fail quantitatively and even qualitatively.
View Article and Find Full Text PDFThermal quasiparticle theory.
J Chem Phys
December 2024
Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is postulated in consultation with the second-order finite-temperature many-body perturbation theory (MBPT), which then dictates the corresponding thermal orbital (quasiparticle) energies in such a way that all fundamental thermodynamic relations are obeyed. The associated density matrix is of a one-electron type, whose diagonal elements take the form of the Fermi-Dirac distribution functions, when the grand potential is minimized.
View Article and Find Full Text PDFThermal mean-field theories.
J Chem Phys
December 2024
Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Several closely related ab initio thermal mean-field theories for fermions, both well-established and new ones, are compared with one another at the formalism level and numerically. The theories considered are Fermi-Dirac theory; thermal Hartree-Fock (HF) theory; two modifications of the thermal single-determinant approximation of Kaplan and Argyres, Ann. Phys.
View Article and Find Full Text PDFConvergence of the many-body expansion with respect to distance cutoffs in crystals of polar molecules: Acetic acid, formamide, and imidazole.
J Chem Phys
December 2024
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
The many-body expansion, where one computes the total energy of a supersystem as the sum of the dimer, trimer, tetramer, etc., subsystems, provides a convenient approach to compute the lattice energies of molecular crystals. We investigate approximate methods for computing the non-additive three-body contributions to the crystal lattice energy of the polar molecules acetic acid, imidazole, and formamide, comparing to coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] level benchmarks.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!