Search results for "Wave"

Analytic second derivatives for general coupled-cluster and configuration-interaction models.

2004

Analytic second derivatives of energy for general coupled-cluster (CC) and configuration-interaction (CI) methods have been implemented using string-based many-body algorithms. Wave functions truncated at an arbitrary excitation level are considered. The presented method is applied to the calculation of CC and CI harmonic frequencies and nuclear magnetic resonance chemical shifts up to the full CI level for some selected systems. The present benchmarks underline the importance of higher excitations in high-accuracy calculations.

Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz.

2008

Spin-orbit splittings for (2)Pi states are calculated within coupled-cluster (CC) theory via first-order degenerate perturbation theory. Using the equation-of-motion CC variant for ionization potentials (EOMIP-CC), the two components of the considered (2)Pi state are treated in a balanced way by generating both radical states via annihilation of one electron out of the CC wave function of the corresponding anion. We report on the implementation of the described approach within the CC singles and doubles approximation. To ensure computational efficiency, an atomic mean-field approximation for the spin-orbit integrals is used, resulting in a formulation in terms of one-electron transition-den…

Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies

2012

The recently presented linear-response function for Mukherjee's multireference coupled-cluster method (Mk-MRCC) [T.-C. Jagau and J. Gauss, J. Chem. Phys. 137, 044115 (2012)] is employed to determine vertical excitation energies within the singles and doubles approximation (Mk-MRCCSD-LR) for ozone as well as for o-benzyne, m-benzyne, and p-benzyne, which display increasing multireference character in their ground states. In order to assess the impact of a multireference ground-state wavefunction on excitation energies, we compare all our results to those obtained at the single-reference coupled-cluster level of theory within the singles and doubles as well as within the singles, doubles, and…

Analytically solvable 2×2 PT -symmetry dynamics from su(1,1)-symmetry problems ANALYTICALLY SOLVABLE 2×2 PT- SYMMETRY ... R. GRIMAUDO et al.

2019

A protocol for explicitly constructing the exact time-evolution operators generated by 2×2 time-dependent PT-symmetry Hamiltonians is reported. Its mathematical applicability is illustrated with the help of appropriate examples. The physical relevance of the proposed approach within gain-loss system scenarios, like two coupled waveguides, is discussed in detail.

The tensor of interaction of a two-level system with an arbitrary strain field

2007

The interaction between two-level systems (TLS) and strain fields in a solid is contained in the diagonal matrix element of the interaction hamiltonian, $\delta$, which, in general, has the expression $\delta=2[\gamma]:[S]$, with the tensor $[\gamma]$ describing the TLS ``deformability'' and $[S]$ being the symmetric strain tensor. We construct $[\gamma]$ on very general grounds, by associating to the TLS two objects: a direction, $\hat\bt$, and a forth rank tensor of coupling constants, $[[R]]$. Based on the method of construction and on the invariance of the expression of $\delta$ with respect to the symmetry transformation of the solid, we conclude that $[[R]]$ has the same structure as …

Quantum and Classical Statistical Mechanics of the Non-Linear Schrödinger, Sinh-Gordon and Sine-Gordon Equations

1985

We are going to describe our work on the quantum and classical statistical mechanics of some exactly integrable non-linear one dimensional systems. The simplest is the non-linear Schrodinger equation (NLS) $$i{\psi _t} = - {\psi _{XX}} + 2c{\psi ^ + }\psi \psi $$ (1) where c, the coupling constant, is positive. The others are the sine- and sinh-Gordon equations (sG and shG) $${\phi _{xx}} - {\phi _{tt}} = {m^2}\sin \phi $$ (1.2) $${\phi _{xx}} - {\phi _{tt}} = {m^2}\sinh \phi $$ (1.3)

A line-shape analysis for spin-1 NMR signals

1997

An analytic model of the deuteron absorption function has been developed and is compared to experimental NMR signals of deuterated butanol obtained at the SMC experiment in order to determine the deuteron polarization. The absorption function model includes dipolar broadening and a frequency-dependent treatment of the intensity factors. The high-precision TE signal data available are used to adjust the model for Q-meter distortions and dispersion effects. Once the Q-meter adjustment is made, the enhanced polarizations determined by the asymmetry and TE-calibration methods compare well within the accuracy of each method. In analyzing the NMR signals, the quadrupolar coupling constants could …

Prediction of water's isotropic nuclear shieldings and indirect nuclear spin–spin coupling constants (SSCCs) using correlation‐consistent and polariz…

2009

Density functional theory (DFT) was used to estimate water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) in the Kohn-Sham (KS) complete basis set (CBS) limit. Correlation-consistent cc-pVxZ and cc-pCVxZ (x = D, T, Q, 5, and 6), and their modified versions (ccJ-pVxZ, unc-ccJ-pVxZ, and aug-cc-pVTZ-J) and polarization-consistent pc-n and pcJ-n (n = 0, 1, 2, 3, and 4) basis sets were used, and the results fitted with a simple mathematical formula. The performance of over 20 studied density functionals was assessed from comparison with the experiment. The agreement between the CBS DFT-predicted isotropic shieldings, spin-spin values, and the experimenta…

Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polari…

2009

Efficient B3LYP and BHandH density functionals were used to estimate methanol's nuclear magnetic isotropic shieldings and spin–spin coupling constants in the basis set limit. Polarization-consistent pcS-n and pcJ-n (n = 0, 1, 2, 3 and 4), and segmented contracted XZP, where X = D, T, Q and 5, basis sets were used and the results fitted with simple mathematical formulas. The performance of the methods was assessed from comparison with experiment and higher level calculations. 1J(CH) and 3J(HH) values were determined from very diluted solutions in deuterochloroform and compared with theoretical predictions. The agreement between complete basis set (CBS) density functional theory (DFT) predict…

2018

We present the design, fabrication and characterization of long-range surface plasmon polariton waveguide arrays with materials, mainly silicones, carefully selected with the aim to be used as mechanically flexible single-mode optical interconnections, the so-called “plasmonic arc” working at 1.55µm. The fabricated plasmonic arcs show a TM/TE polarization ratio of ~25 dB. By using the cut-back method, the straight propagation loss at 1.55µm is estimated to 0.5-1 dB/mm and coupling loss to ~1-2 dB/facet after dicing. In the free-standing S-curved configuration, the bending loss of single cladding plasmonic arc is 2.2-2.8 dB/90° at bending radius 2.5 mm. For double cladding plasmonic arcs, it…