Search results for "Consistent"
showing 10 items of 56 documents
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
2012
A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., the possibility to neglect long range interaction is enhanced. Indeed, while in the zone of the molecule where the important phenomena occur, the interaction cut off may be as small as necessary to get relevant results, in the most part of the system it can be taken rather large, so that results of good quality may be obtained at a lower cost. The method is tested on several systems. In one of them, the definition of the various regions is not based on topological considerati…
Solution of the Skyrme-Hartree–Fock–Bogolyubovequations in the Cartesian deformed harmonic-oscillator basis. (VIII) hfodd (v2.73y): A new version of …
2017
We describe the new version (v2.73y) of the code HFODD which solves the nuclear Skyrme Hartree-Fock or Skyrme Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following new features: (i) full proton-neutron mixing in the particle-hole channel for Skyrme functionals, (ii) the Gogny force in both particle-hole and particle-particle channels, (iii) linear multi-constraint method at finite temperature, (iv) fission toolkit including the constraint on the number of particles in the neck between two fragments, calculation of the interaction energy between fragments, and calculation of the nuclear and Coulomb ene…
Linear scaling exchange gradients for Hartree–Fock and hybrid density functional theory
2000
Abstract A new method is introduced which allows to form the exchange part of self-consistent field energy gradients in a way which scales linearly with molecular size for molecules with a non-vanishing HOMO–LUMO gap. This is not only important for Hartree–Fock but as well for the popular hybrid density functional theory methods. The method preserves the optimized integral-driven structure of conventional direct methods. Efficiency and scaling behavior of the new method are illustrated for DNA fragments.
General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes
1982
Except for a few cases, the lowest closed shell SCF solutions for the twisted geometries of polyenes involves delocalized nonpolarized MO’s, and represents a meaningless mixture of radicalar gound state and ionic excited states. Higher (quasi) solutions allow a realistic approach of the polarized ionic states. Orthogonality to the radicalar ground state may be imposed without important loss of energy. Further extensive CI does not modify significantly the situation. These statements are illustrated through ab initio calculations of butadiene and hexatriene. This approach allows us to show that slight distortions stablize polar minima even in ’’homosymmetric’’ molecules such as all‐trans hex…
Determination of single crystal elastic constants in textured polycrystalline materials: inverse approach coupling x-ray diffraction and self consist…
2004
La diffraction des rayons X couplee a l'utilisation d'un modele polycristallin (modele auto-coherent) est utilisee pour determiner les constantes d'elasticite monocristallines d'un materiau polycristallin texture. En effet, la connaissance du tenseur de rigidite elastique cijkl d'un solide est fondamentale pour les etudes s'attachant a la comprehension des proprietes mecaniques de la matiere (approches theoriques ou experimentales). Si, d'autres techniques permettent de determiner le tenseur d'elasticite d'un materiau (ultrasons par exemple), elles necessitent souvent l'utilisation d'un monocristal. Ceci n'est pas toujours realisable, en particulier pour des alliages de concentrations varia…
On the Efficiency of Affine Invariant Multivariate Rank Tests
1998
AbstractIn this paper the asymptotic Pitman efficiencies of the affine invariant multivariate analogues of the rank tests based on the generalized median of Oja are considered. Formulae for asymptotic relative efficiencies are found and, under multivariate normal and multivariatetdistributions, relative efficiencies with respect to Hotelling'sT2test are calculated.
On Contextuality in Behavioral Data
2015
Dzhafarov, Zhang, and Kujala (Phil. Trans. Roy. Soc. A 374, 20150099) reviewed several behavioral data sets imitating the formal design of the quantum-mechanical contextuality experiments. The conclusion was that none of these data sets exhibited contextuality if understood in the generalized sense proposed in Dzhafarov, Kujala, and Larsson (Found. Phys. 7, 762-782, 2015), while the traditional definition of contextuality does not apply to these data because they violate the condition of consistent connectedness (also known as marginal selectivity, no-signaling condition, no-disturbance principle, etc.). In this paper we clarify the relationship between (in)consistent connectedness and (non…
Shear Modulus of an Irreversible Diblock Copolymer Network from Self-Consistent Field Theory
2019
Using self-consistent field theory, we investigate the stretching-induced microphase separation in an irreversibly cross-linked polymer network composed of diblock copolymer chains and estimate its...
The Relationship between the Italian Constitution and the European Convention on Human Rights
2016
The present paper deals with the Italian Constitutional Court approach to the application of the European Court of Human Rights decisions in the domestic legal order.
The Stackelberg equilibrium as a consistent conjectural equilibrium
2011
International audience; We consider a static game with conjectural variations where some firms make conjectures while others do not. Two propositions are proved. We first show that there exists a continuum of conjectural variations such that the conjectural equilibrium locally coincides with the Stackelberg equilibrium (Proposition 1). Second, we define the conditions under which a conjectural equilibrium is a locally consistent equilibrium (i.e. such that conjectures are fulfilled). The conceptof (local) consistency is restricted to firms making conjectures. Two conditions on consistency are featured: consistency within a cohort and consistency among cohorts. The Stackelberg equilibrium fu…