Search results for " física"
showing 10 items of 920 documents
Size-consistent self-consistent configuration interaction from a complete active space : Excited states
1998
The self-consistent size consistent on a complete active space singly and doubly configuration interaction (SC)2CAS-SDCI method is applied to excited states. The (SC)2 correction is performed on a closed shell state, and the excited states are obtained by diagonalization of the dressed matrix. A theoretical justification of the transferability of the improvement concerning the dressing state to all roots of the matrix is presented. The method is tested by three tests on the spectrum of small molecules. sanchezm@uv.es ; nebot@uv.es
Illustration of microphysical processes in Amazonian deep convective clouds in the gamma phase space: introduction and potential applications
2017
Abstract. The behavior of tropical clouds remains a major open scientific question, resulting in poor representation by models. One challenge is to realistically reproduce cloud droplet size distributions (DSDs) and their evolution over time and space. Many applications, not limited to models, use the gamma function to represent DSDs. However, even though the statistical characteristics of the gamma parameters have been widely studied, there is almost no study dedicated to understanding the phase space of this function and the associated physics. This phase space can be defined by the three parameters that define the DSD intercept, shape, and curvature. Gamma phase space may provide a commo…
m-bonacci metamaterial multilayers: location of the zero-average index bandgap edges
2009
We examine quasiperiodic multilayers arranged in m-bonacci sequences, which combine ordinary positiveindex materials and dispersive metamaterials with negative index in a certain frequency range. When the volume-averaged refractive index of the nonperiodic multilayer equals zero, the structure does not propagate light radiation and exhibits a forbidden band. We identify some analytical expressions to determine the upper and lower limits of the above zero-average refractive-index bandgap. We recognize that these limits are not explicitly dependent on the geometrical parameters of the stack of layers. © 2009 Optical Society of America. Fil: Monsoriu, J.A.. Universidad Politécnica de Valencia;…
Self‐consistent intermediate Hamiltonians : A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing
1995
This paper presents a new self‐consistent dressing of a singles and doubles configuration interaction matrix which insures size‐consistency, separability into closed‐shell subsystems if localized molecular orbitals (MOs) are used, and which includes all fourth order corrections. This method yields, among several schemes, a reformulation of the coupled cluster method, including fully the cluster operators of single and double excitations, and partially those of the triples (Bartlett’s algorithm named CCSDT‐1a). Further improvement can be easily included by adding exclusion principle violating corrections. Since it leads to a matrix diagonalization, the method behaves correctly in case of nea…
Configurational entropy of microemulsions : The fundamental length scale
1993
Phenomenological models have been quite successful in characterizing both the various complex phases and the corresponding phase diagrams of microemulsions. In some approaches, e.g., the random mixing model (RMM), the lattice parameter is of the order of the dimension of an oil or water domain and has been used as a length scale for computing a configurational entropy, the so‐called entropy of mixing, of the microemulsion. In the central and material section of this paper (Sec. III), we show that the fundamental length scale for the calculation of the entropy of mixing is of the order of the cube root of the volume per molecule—orders of magnitude smaller than the dimension of such a domain…
The CC3 model : An iterative coupled cluster approach including connected triples
1997
An alternative derivation of many-body perturbation theory (MBPT) has been given, where a coupled cluster parametrization is used for the wave function and the method of undetermined Lagrange multipliers is applied to set up a variational coupled cluster energy expression. In this variational formulation, the nth-order amplitudes determine the energy to order 2n+1 and the nth-order multipliers determine the energy to order 2n+2. We have developed an iterative approximate coupled cluster singles, doubles, and triples model CC3, where the triples amplitudes are correct through second order and the singles amplitudes are treated without approximations due to the unique role of singles as appro…
Two-dimensional spectroscopy for the study of ion Coulomb crystals
2015
Ion Coulomb crystals are currently establishing themselves as a highly controllable test-bed for mesoscopic systems of statistical mechanics. The detailed experimental interrogation of the dynamics of these crystals however remains an experimental challenge. In this work, we show how to extend the concepts of multi-dimensional nonlinear spectroscopy to the study of the dynamics of ion Coulomb crystals. The scheme we present can be realized with state-of-the-art technology and gives direct access to the dynamics, revealing nonlinear couplings even in the presence of thermal excitations. We illustrate the advantages of our proposal showing how two-dimensional spectroscopy can be used to detec…
Reduced scaling in electronic structure calculations using Cholesky decompositions
2003
The small numerical rank of the two-electron integral matrix for large molecular systems and large basis sets was demonstrated. Though, the current implementation still requires some improvements on the calculations done in the inner most loop of the decomposition do not exploit the parsity in the Cholesky vectors. With respect to the practical applicability of the presented method an efficient approach to geometrical derivatives was imperative. Such an approach was obtained including certain derivative product functions and decomposing an expanded integral matrix.
The translationally-invariant coupled cluster method in coordinate space
2000
We study a formulation of the translationally-invariant coupled cluster method in coordinate space. Previous calculations in configuration space showed poor convergence, a problem that the new formulation is expected to remedy. This question is investigated for a system of bosons interacting through the Wigner part of the Afnan-Tang S3 interaction, where previous results exist.
Schematic and realistic model calculations of the isovector spin monopole excitations in 116In
2012
The excitation of Gamow-Teller (GT) and isovector spin monopole (IVSM) Jπ=1+ modes in 116In by (p,n) and (n,p) charge-exchange reactions on 116Cd and on 116Sn, respectively, is studied within the framework of the quasiparticle random-phase approximation. The calculations have been performed both for schematic and realistic model situations. It appears that the calculated admixture of the IVSM and Gamow-Teller (GT) Jπ=1+ excitations is negligible and that the contribution to the strength above 20 MeV of excitation energy, in 116In, is due to the IVSM (σr2t ±) mode. This result is compared with the recent experimental work that reported a large amount of both (p,n) and (n,p) strength beyond 1…