Search results for "Calculation"

The observation of vibrating pear-shapes in radon nuclei

2019

6 pags., 4 fig.s, 1 tab. -- Open Access funded by Creative Commons Atribution Licence 4.0

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

2008

Using Cholesky decomposition and density fitting to approximate the electron repulsion integrals, an implementation of the complete active space self-consistent field (CASSCF) method suitable for large-scale applications is presented. Sample calculations on benzene, diaquo-tetra- μ -acetato-dicopper(II), and diuraniumendofullerene demonstrate that the Cholesky and density fitting approximations allow larger basis sets and larger systems to be treated at the CASSCF level of theory with controllable accuracy. While strict error control is an inherent property of the Cholesky approximation, errors arising from the density fitting approach are managed by using a recently proposed class of auxi…

Dynamical heterogeneities in a supercooled Lennard-Jones liquid

1997

We present the results of a large scale molecular dynamics computer simulation study in which we investigate whether a supercooled Lennard-Jones liquid exhibits dynamical heterogeneities. We evaluate the non-Gaussian parameter for the self part of the van Hove correlation function and use it to identify ``mobile'' particles. We find that these particles form clusters whose size grows with decreasing temperature. We also find that the relaxation time of the mobile particles is significantly shorter than that of the bulk, and that this difference increases with decreasing temperature.

Extension of Electron Monte Carlo Dose Calculation in Eclipse to Siemens Linear Accelerators

2009

Initially, the implementation of the macro Monte Carlo (MC) method into Eclipse (Varian Medical Systems), named eMC, was carried out for Varian accelerators only. In this work eMC algorithm has been modified to allow also accurate dose calculations for electron beams for Siemens accelerators.

EP-1186: Accuracy of the TG-43 dose calculation formalism for HDR skin brachytherapy

2013

PRECISE LABORATORY MEASUREMENTS OF TRANS-DCOOH AND TRANS-HCOOD FOR ASTROPHYSICAL OBSERVATIONS

2011

The rotational spectra of the mono-deuterated isotopologues of trans-formic acid, trans-DCOOH and trans-HCOOD, were investigated. In the millimeter- and submillimeter-wave frequency regions the Lamb-dip technique was exploited to obtain sub-Doppler resolution and to resolve the hyperfine structure due to the deuterium and hydrogen nuclei, thus enabling the accurate determination of the corresponding hyperfine constants. The experimental determination was supported by high-level quantum-chemical calculations at the coupled-cluster level of theory using large atomic-orbital basis sets. The Lamb-dip measurements were also supplemented by THz Doppler- limited measurements in order to extend the…

Microscopic and translationally-invariant calculations with tensor forces and tensor correlations

1999

In this paper we discuss an approach to the ab initio study of ground states of light nuclei using realistic forces. The method constructs trial variational wavefunctions by superimposing state-dependent translationally-invariant pair correlations on a state-independent Jastrow-correlated wavefunction, with very promising results.

Translationally invariant coupled cluster method in coordinate space for nuclei

2002

We study a formulation of the translationally invariant coupled cluster method in coordinate space for finite nuclei. The new formulation remedies convergence problems that plagued previous calculations in configuration space. The method is applied to light nuclei using semi-realistic central interactions.

Calculated Line Broadening Coefficients in the nu2 Band of CH3D Perturbed by Helium

2003

International audience; Line broadening coefficients have been calculated, at room temperature, for lines in the P and R branches of the nu2 band of monodeuterated methane. A properly symmetrized semiclassical model with parabolic relative trajectories has been used. Two interaction potential models have been considered. The first is a Lennard-Jones type atom-atom potential, while the second one was derived from ab initio calculations. The calculated line widths were compared to the available experimental data and a satisfactory agreement was found, although the model contains no other adjustable parameters than the four atomic Lennard-Jones ones. Nonetheless, failures of calculations have …

Jastrow-Correlated Configuration-Interaction Description of Light Nuclei

1999

This work describes recent progress of the UMIST-VALENCIA collaboration on the ab initio study of ground states of light nuclei using realistic forces. The method presented here constructs trial variational wave functions by superimposing a central Jastrow correlation on a state-dependent translationally invariant linearly correlated state, with very promising results.