Search results for "basis"

Classification of basis states for (p-f)-nuclei (41 <= A <= 80) with minimal configuration energy

2003

Submitted by Guilherme Lemeszenski (guilherme@nead.unesp.br) on 2013-08-22T19:01:21Z No. of bitstreams: 1 S0103-97332003000100007.pdf: 99978 bytes, checksum: b0d369bc8873710f3a3ef14fda91bff6 (MD5) Made available in DSpace on 2013-08-22T19:01:21Z (GMT). No. of bitstreams: 1 S0103-97332003000100007.pdf: 99978 bytes, checksum: b0d369bc8873710f3a3ef14fda91bff6 (MD5) Previous issue date: 2003-03-01 Made available in DSpace on 2013-09-30T19:03:17Z (GMT). No. of bitstreams: 2 S0103-97332003000100007.pdf: 99978 bytes, checksum: b0d369bc8873710f3a3ef14fda91bff6 (MD5) S0103-97332003000100007.pdf.txt: 16691 bytes, checksum: c968691a68ca956179c54787a66be7d5 (MD5) Previous issue date: 2003-03-01 Submitt…

Towards a novel energy density functional for beyond-mean-field calculations with pairing and deformation

2018

We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We perform the optimization using three different numbers of the harmonic oscillator shells. We apply the new parameterizations in the O-Kr part of the nuclear chart and isotopic chain of Sn, and we compare the results with experimental values and those given by a parameterization obtained using a spherical code.

Phonon-to-spin mapping in a system of a trapped ion via optimal control

2015

We propose a protocol for measurement of the phonon number distribution of a harmonic oscillator based on selective mapping to a discrete spin-1/2 degree of freedom. We consider a system of a harmonically trapped ion, where a transition between two long-lived states can be driven with resolved motional sidebands. The required unitary transforms are generated by amplitude-modulated polychromatic radiation fields, where the time-domain ramps are obtained from numerical optimization by application of the chopped random basis algorithm (CRAB). We provide a detailed analysis of the scaling behavior of the attainable fidelities and required times for the mapping transform with respect to the size…

Diffuse solar radiation statistics for Italy

1981

Abstract In this paper diffuse radiation is correlated with usually measured or more easy computable quantities in order to have a larger number of data available for the various applications of solar energy. Here are used two types of correlation: (a) diffuse radiation as a function of global and extraterrestrial radiation; (b) diffuse radiation as a function of ralative sunshine and extraterrestrial radiation. On the basis of the above correlations, empirical equations have been proposed and their coefficients have been calculated by fitting the experimental data of three Italian stations. The degree of accuracy of the fit has been estimated by a coefficient introduced and called by us “r…

Ground and Excited State First-Order Properties in Many-Body Expanded Full Configuration Interaction Theory

2020

The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for excitation energies and (transition) dipole moments of two prototypical, heteronuclear diatomics---LiH and MgO---in augmented correlation consistent basis sets of up to quadruple-$\zeta$ quality. Given that MBE-FCI properties are evaluated without recourse to a sampled wave function and the storage of corresponding reduced density matrices, the memory overhead associated with the calculation of general first-order properties only scales with the dimension of …

The empirical equilibrium structure of diacetylene

2008

High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetylene, HCCCCH. The calculations were performed employing Dunning's hierarchy of correlation-consistent basis sets cc-pVXZ, cc-pCVXZ, and cc-pwCVXZ, as well as the ANO2 basis set of Almloef and Taylor. An empirical equilibrium structure based on experimental rotational constants for thirteen isotopic species of diacetylene and computed zero-point vibrational corrections is determined (r_e^emp: rC-H=1.0615 A, rCtripleC=1.2085 A, rC-C = 1.3727 A) and in good agreement with the best theoretical structure (CCSD(T)/cc-pCV…

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

2003

We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall (error statistics for total atomization energies approximately cut in half) and more robust (particularly towards systems exhibiting significant nondynamical correlation) than W2 theory. The cardinal improvement rests in an approximate account for post-CCSD(T) correlation effects. Iterative T_3 (connected triple excitations) effects exhibit a basis set convergence behavior similar to the T_3 contribution overall. They almost universally decrease molecular bi…

Oscillator realization of the q-deformed anti-de Sitter algebra

1992

Abstract We construct a realization of the q-deformed anti-de Sitter algebra in terms of two q-oscillators. We use the standard Drinfel'd-Jimbo prescription for the q-deformation of the Chevalley basis which we express in terms of q-oscillators. We also discuss the anti-de Sitter radius R → ∞ limit and the structure of the first so (3, 2)q Casimir operator.

2021

Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework can be prohibitively costly for large systems. To alleviate this problem, we present here an ECD implementation within the projector augmented-wave method in a real-time-propagation TDDFT framework in the open-source GPAW code. Our implementation supports both local atomic basis sets and real-space finite-difference representations of wave functions. We benchmark our implementation against an existing LR-TDDFT implementation in GPAW for small chir…

Some aspects of the orientation of galaxies in clusters

2013

The analysis of Tully's groups of galaxies belonging to the Local Supercluster (LSC) was performed. In the 1975 Hawley and Peebles presented the method for investigations of the galaxies orientation in the large structures. In our previous papers statistical test proposed by Hawley and Peebles for investigation of this problem was analyzed in details and some improvements were suggested. On this base the new method of the analysis of galactic alignment in clusters was proposed. Using this method, God{\l}owski (2012) analyzed the orientation of galaxies inside Tully's group founding no significant deviations from isotropy both in orientation of position angles and $\delta_D$ and $\eta$ angle…