Search results for "PERTURBATION"
showing 10 items of 811 documents
Charm-quark fragmentation fractions and production cross section at midrapidity in pp collisions at the LHC
2022
Physical review / D 105(1), L011103 (2022). doi:10.1103/PhysRevD.105.L011103
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
2021
We present a derivation and efficient implementation of the formally complete analytic second derivatives for the domain-based local pair natural orbital second order Møller–Plesset perturbation theory (MP2) method, applicable to electric or magnetic field-response properties but not yet to harmonic frequencies. We also discuss the occurrence and avoidance of numerical instability issues related to singular linear equation systems and near linear dependences in the projected atomic orbital domains. A series of benchmark calculations on medium-sized systems is performed to assess the effect of the local approximation on calculated nuclear magnetic resonance shieldings and the static dipole …
A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy.
2014
Using the coupled cluster Lagrangian technique, we have determined perturbative corrections to the coupled cluster singles and doubles (CCSD) energy that converge towards the coupled cluster singles, doubles, and triples (CCSDT) and coupled cluster singles, doubles, triples, and quadruples (CCSDTQ) energies, considering the CCSD state as the unperturbed reference state and the fluctua- tion potential as the perturbation. Since the Lagrangian technique is utilized, the energy corrections satisfy Wigner’s 2n + 1 rule for the cluster amplitudes and the 2n + 2 rule for the Lagrange multi- pliers. The energy corrections define the CCSD perturbation series, CCSD(T–n) and CCSD(TQ–n), which are ter…
Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory.
2019
We present a scheme for the calculation of energies and analytic energy gradients within spin-free exact two-component (SFX2C) theory in its mean-field variant, which we refer to as SFX2C-mf. In the presented scheme, the Foldy-Wouthuysen transformation is carried out after the spin-free four-component Hartree-Fock treatment such that in electron-correlated calculations only the non-mean-field part of the two-electron interactions is handled in an untransformed manner. The formulation of analytic gradients requires some adjustments in comparison with the nonrelativistic case, i.e., the additional solution of the spin-free Dirac Coulomb coupled-perturbed Hartee-Fock equations together with a …
A one-electron variant of direct perturbation theory for the treatment of scalar-relativistic effects
2018
The different importance of scalar-relativistic two-electron contributions in second-order direct perturbation theory (DPT2) and the spin-free one-electron variant of exact two-component theory (SF...
Numerical evolutions of spherical Proca stars
2017
Vector boson stars, or $\textit{Proca stars}$, have been recently obtained as fully non-linear numerical solutions of the Einstein-(complex)-Proca system. These are self-gravitating, everywhere non-singular, horizonless Bose-Einstein condensates of a massive vector field, which resemble in many ways, but not all, their scalar cousins, the well-known (scalar) $\textit{boson stars}$. In this paper we report fully-non linear numerical evolutions of Proca stars, focusing on the spherically symmetric case, with the goal of assessing their stability and the end-point of the evolution of the unstable stars. Previous results from linear perturbation theory indicate the separation between stable and…
Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere
2016
The electronic states of atmospheric relevant molecules IBr and HgBr are reported, within the UV-Vis spectrum range (170nm≤λphoton≤600 nm) by means of the complete-active-space self-consistent field/multi-state complete-active-space second-order perturbation theory/spin-orbit restricted-active-space state-interaction (CASSCF/MS-CASPT2/SO-RASSI) quantum-chemical approach and atomic-natural-orbital relativistic-correlation-consistent (ANO-RCC) basis sets. Several analyses of the methodology were carried out in order to reach converged results and therefore to establish a highly accurate level of theory. Good agreement is found with the experimental data with errors not higher than around 0.1 …
Updated determination of chiral couplings and vacuum condensates from hadronic tau decay data
2016
We analyze the lowest spectral moments of the left-right two-point correlation function, using all known short-distance constraints and the recently updated ALEPH V-A spectral function from tau decays. This information is used to determine the low-energy couplings L10 and C87 of chiral perturbation theory and the lowest-dimensional contributions to the Operator Product Expansion of the left-right correlator. A detailed statistical analysis is implemented to assess the theoretical uncertainties, including violations of quark-hadron duality.
On the effect of damping on dispersion curves in plates
2013
AbstractThis paper presents a study on quantitative prediction and understanding of time-harmonic wave characteristics in damped plates. Material dissipation is modelled by using complex-valued velocities of free dilatation and shear waves in an unbounded volume. As a numerical example, solution of the classical Rayleigh–Lamb problem for a viscoelastic plate is presented to illustrate and discuss the role of dissipation in the cut-off phenomenon and in the phenomenon of veering for dispersion curves. These phenomena are explained in more detail considering a simple model, which allows accurate asymptotic analysis of the perturbation of dispersion curves in the regions of cut-off and veering.
Atomic structure calculations of superheavy noble element oganesson (Z=118)
2018
We calculate the spectrum and allowed E1 transitions of the superheavy element Og (Z=118). A combination of configuration interaction (CI) and perturbation theory (PT) is used (Dzuba \textit{et at.} Phys. Rev. A, \textbf{95}, 012503 (2017)). The spectrum of lighter analog Rn I is also calculated and compared to experiment with good agreement.