Search results for " perturbation theory"
showing 10 items of 358 documents
Theoretical characterization of the lowest-energy absorption band of pyrrole
2002
The lowest-energy band of the electronic spectrum of pyrrole has been studied with vibrational resolution by using multiconfigurational second-order perturbation theory (CASPT2) and its multistate extension (MS–CASPT2) in conjunction with large atomic natural orbital-type basis sets including Rydberg functions. The obtained results provide a consistent picture of the recorded spectrum in the energy region 5.5–6.5 eV and confirm that the bulk of the intensity of the band arises from a ππ∗ intravalence transition, in contradiction to recent theoretical claims. Computed band origins for the 3s,3p Rydberg electronic transitions are in agreement with the available experimental data, although new…
Excitons in few-layer hexagonal boron nitride: Davydov splitting and surface localization
2018
Hexagonal boron nitride (hBN) has been attracting great attention because of its strong excitonic effects. Taking into account few-layer systems, we investigate theoretically the effects of the number of layers on quasiparticle energies, absorption spectra, and excitonic states, placing particular focus on the Davydov splitting of the lowest bound excitons. We describe how the inter-layer interaction as well as the variation in electronic screening as a function of layer number $N$ affects the electronic and optical properties. Using both \textit{ab initio} simulations and a tight-binding model for an effective Hamiltonian describing the excitons, we characterize in detail the symmetry of t…
Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors
2020
We calculate the time evolution of the transient reflection signal in an MoS$_2$ monolayer on a SiO$_2$/Si substrate using first-principles out-of-equilibrium real-time methods. Our simulations provide a simple and intuitive physical picture for the delayed, yet ultrafast, evolution of the signal whose rise time depends on the excess energy of the pump laser: at laser energies above the A- and B-exciton, the pump pulse excites electrons and holes far away from the K valleys in the first Brillouin zone. Electron-phonon and hole-phonon scattering lead to a gradual relaxation of the carriers towards small $\textit{Active Excitonic Regions}$ around K, enhancing the dielectric screening. The acc…
Retinal Vibrations in Bacteriorhodopsin are Mechanically Harmonic but Electrically Anharmonic: Evidence From Overtone and Combination Bands
2021
Fundamental vibrations of the chromophore in the membrane protein bacteriorhodopsin (BR), a protonated Schiff base retinal, have been studied for decades, both by resonance Raman and by infrared (IR) difference spectroscopy. Such studies started comparing vibrational changes between the initial BR state (all-trans retinal) and the K intermediate (13-cis retinal), being later extended to the rest of intermediates. They contributed to our understanding of the proton-pumping mechanism of BR by exploiting the sensitivity of fundamental vibrational transitions of the retinal to its conformation. Here, we report on new bands in the 2,500 to 1,800 cm−1 region of the K-BR difference FT-IR spectrum.…
Precise branching ratios to unbound 12C states from 12N and 12B β-decays
2009
6 pages, 2 tables, 4 figures.--PACS nrs.: 21.45.-v; 23.40.-s; 27.20.+n; 21.60.De.--Printed version published Aug 3, 2009
Computational and theoretical studies on lattice thermal conductivity and thermal properties of silicon clathrates
2016
The lattice thermal conductivity is usually an intrinsic property in the study of thermoelectricity. In particular, relatively low lattice thermal conductivity is usually a desired feature when higher thermoelectric efficiency is pursued. The mechanisms which lower the lattice thermal conductivity are not known in sufficient detail and deeper understanding about the phenomena is needed and if such understanding is achieved it can be used to design more efficient thermoelectric materials. In this thesis, the lattice thermal conductivity and other thermal properties of several silicon clathrates, which are known to be promising candidates for the thermoelectric applications, are studied by theoreti…
Complete One-Loop Renormalization of the Higgs-Electroweak Chiral Lagrangian
2018
The electroweak sector of the Standard Model can be formulated in a way similar to Chiral Perturbation Theory (ChPT), but extended by a singlet scalar. The resulting effective field theory (EFT) is called Higgs-Electroweak Chiral Lagrangian (EWCh$\mathcal{L}$) and is the most general approach to new physics in the Higgs sector. It solely assumes the pattern of symmetry breaking leading to the three electroweak Goldstone bosons (i.e. massive $W$ and $Z$) and the existence of a Higgs-like scalar particle. The power counting of the EWCh$\mathcal{L}$ is given by a generalization of the momentum expansion of ChPT. It is connected to a loop expansion, making the theory renormalizable order by ord…
Electroweak processes in nucleons and nuclei at intermediate energies
2014
263 páginas. Tesis Doctoral del Departamento de Física Teórica de la Universidad de Valencia y del Instituto de Física Corpuscular (IFIC).
Many-body Green's function theory for electron-phonon interactions: ground state properties of the Holstein dimer
2015
We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong whereas at smaller interactions only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron de…
Jet-like correlations with neutral pion triggers in pp and central Pb–Pb collisions at 2.76 TeV
2016
Physics letters / B B763, 238 - 250 (2016). doi:10.1016/j.physletb.2016.10.048