Search results for "PERTURBATION"
showing 10 items of 811 documents
Numerical analysis of ionosphere disturbances and Schumann mode splitting in the Earth-ionosphere cavity
2008
[1] The variability of ionosphere properties plays an important role in the Schumann resonances (SR), amplitudes, frequencies, and Q factor. Therefore, as atmosphere ionization is related to solar activity, SR could be devised as a source of indirect parameters that locally from the surface of the Earth could provide space weather information. A proper understanding of this link to SR parameters can be obtained through finite difference time domain (FDTD) simulations, specifically with the numerically obtained modes and frequencies that relate frequency shifts to the day-night asymmetry and polar inhomogeneities. Day-Night asymmetry is observed to have a minor influence in SR; however, larg…
A Theoretical Study of the Low-Lying Excited States of trans- and cis-Urocanic Acid
1999
A multiconfigurational second-order perturbation theory (CASPT2) study of the lowest lying states in the gas-phase electronic spectra of trans- and cis-urocanic acid is presented. Geometries of both isomers have been optimized at the MP2/6-31G(d) and π-CASSCF/ANO-L(4s3p1d,2s) levels of theory. The geometries are found to differ considerably between the two levels. The vertical and 0−0 excitation spectra were calculated for each isomer. Both singlet and triplet states are described for each, including the lowest lying ππ* excitations and the nOπ* excitations. Remarkably, in the trans spectrum, it is found that the nOπ* state has a higher vertical excitation energy than the lowest ππ* (5.12 v…
Many-body perturbation theory calculations using the yambo code
2019
Abstract yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon i…
The role of the $\Delta(1232)$-resonance in covariant baryon chiral perturbation theory
2013
We stress, on theoretical and phenomenological grounds, the importance of the $\Delta(1232)$-resonance in a chiral effective field theory approach applied to the study of $\pi N$ scattering. We show how its inclusion as a dynamical degree of freedom allow us to obtain reliably valuable information from $\pi N$ scattering data.
Pion photo- and electro-production and the chiral MAID interface
2016
We discuss the extended on-mass-shell scheme for manifestly Lorentz-invariant baryon chiral perturbation theory. We present a calculation of pion photo- and electroproduction up to and including order q 4 . The low-energy constants have been fixed by fitting experimental data in all available reaction channels. Our results can be accessed via a web interface, the so-called chiral MAID (http://www.kph.uni-mainz.de/MAID/chiralmaid/). We explain how our program works and how it can be used for further analysis.
Including theΔ(1232)resonance in baryon chiral perturbation theory
2005
Baryon chiral perturbation theory with explicit $\ensuremath{\Delta}(1232)$ degrees of freedom is considered. The most general interactions of pions, nucleons, and \ensuremath{\Delta} consistent with all underlying symmetries as well as with the constraint structure of higher-spin fields are constructed. By use of the extended on-mass-shell renormalization scheme, a manifestly Lorentz-invariant effective-field theory with a systematic power counting is obtained. As applications, we discuss the mass of the nucleon, the pion-nucleon \ensuremath{\sigma} term, and the pole of the \ensuremath{\Delta} propagator.
Theoretical spectroscopy of organic systems
1999
Abstract The complete active space (CAS) SCF method in conjunction with the multiconfigurational second-order perturbation theory (CASPT2) has been applied to study the electronically excited states of basic organic compounds. As shown in the lecture with a number of examples, the CASPT2 method is capable of yielding accurate results for relative energies and other properties of excited states, provided that flexible one-electron basis sets are employed. The applications comprise an ample range of systems and problems, including polyenes, conjugated and unconjugated dienes, alternant and nonalternant hydrocarbons, polyenals, etc. As a whole these studies enable both qualitative and quantita…
Theoretical Analysis of the Electronic Spectra of Benzaldehyde
2001
The electronic spectrum of benzaldehyde has been studied by using multiconfigurational second-order perturbation theory through the multistate extension (MS-CASPT2). The nπ* 11A‘ ‘ state, placed ve...
Efficient prediction of thermodynamic properties of quadrupolar fluids from simulation of a coarse-grained model: the case of carbon dioxide.
2008
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The properties discussed include the vapor-liquid coexistence curve, the vapor pressure along coexistence, and the surface tension. The full isotherms are also accessible over a wide range of temperatures and densities. It is shown that the critical parameters (critical temperature, density, and pressure) depend almost linearly on a quadrupolar parameter q=Q(*4)T*, where Q* is the reduced quadrupole moment of the molecule and T* the reduced temperature. The mode…
An ab initio potential energy surface for the C2H2-N2 system
2012
International audience; An ab initio potential energy surface determined at the CCSD(T) level of theory is presented for the van der Waals complex C2H2-N2. Additional calculations performed with the HF- and DFT-SAPT methods compare well with the CCSD(T) results and allow a better understanding of the main features of this interaction potential surface. An expansion of this surface over spherical harmonics has also been performed. The global energy minimum of the complex is obtained for the linear conformation. The T conformations are the least attractive. Such characteristics mainly arise because of the variation, in sign and in absolute value of the electrostatic energy between all these c…