Search results for "Slater"
showing 10 items of 30 documents
Optimality Conditions for Non-Qualified Parabolic Control Problems
1994
We consider parabolic state constrained optimal control problems where the usual Slater condition is not necessarily satisfied. Instead, a weaker interiority property is assumed. Optimality conditions with a Lagrange multiplier are given. As an application we present an augmented Lagrangian algorithm. Numerical test results are included.
Indefinite integrals involving the incomplete elliptic integrals of the first and second kinds
2016
ABSTRACTA substantial number of indefinite integrals are presented for the incomplete elliptic integrals of the first and second kinds. The number of new results presented is about three times the total number to be found in the current literature. These integrals were obtained with a Lagrangian method based on the differential equations which these functions obey. All results have been checked numerically with Mathematica. Similar results for the incomplete elliptic integral of the third kind will be presented separately.
No-core configuration-interaction model for the isospin- and angular-momentum-projected states
2016
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference level allows for restoring symmetries and, in turn, for calculating transition rates. [Purpose] We propose a new no-core-configuration-interaction (NCCI) model treating properly isospin and rotational symmetries. The model is applicable to any nucleus irrespective of its mass and neutron- and proton-number parity. It properly includes polarization effects caused by an interplay between the long- and short-range forces acting in the atomic nucleus. [Metho…
Indefinite integrals of products of special functions
2016
ABSTRACTA method is given for deriving indefinite integrals involving squares and other products of functions which are solutions of second-order linear differential equations. Several variations of the method are presented, which applies directly to functions which obey homogeneous differential equations. However, functions which obey inhomogeneous equations can be incorporated into the products and examples are given of integrals involving products of Bessel functions combined with Lommel, Anger and Weber functions. Many new integrals are derived for a selection of special functions, including Bessel functions, associated Legendre functions, and elliptic integrals. A number of integrals o…
A Lagrangian method for deriving new indefinite integrals of special functions
2015
A new method is presented for obtaining indefinite integrals of common special functions. The approach is based on a Lagrangian formulation of the general homogeneous linear ordinary differential equation of second order. A general integral is derived which involves an arbitrary function, and therefore yields an infinite number of indefinite integrals for any special function which obeys such a differential equation. Techniques are presented to obtain the more interesting integrals generated by such an approach, and many integrals, both previously known and completely new are derived using the method. Sample results are given for Bessel functions, Airy functions, Legendre functions and hype…
On fermionic shadow wave functions for strongly correlated multi-reference systems based on a single Slater determinant
2015
We demonstrate that extending the Shadow Wave Function to fermionic systems facilitates to accurately calculate strongly-correlated multi-reference systems such as the stretched H2 molecule. This development considerably extends the scope of electronic structure calculations and enables to efficiently recover the static correlation energy using just a single Slater determinant.
Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones
2003
The work is focused on the generation of localized molecular orbitals for excited states. A recently developed a priori method based in a CAS-SCF–type algorithm is applied. The method generates directly localized orbitals and can be applied to multireference wavefunctions. A detailed description of the performance of the method as well as the locality of the MOs for the example of the singlet nπ* (CO) excited state is given. It is in general possible to obtain local orbitals for the doubly occupied and virtual valence orbitals. The partial delocalization of the π* (CO) orbital is discussed, as is the effect of the use of different CAS spaces. The systems under study are polyenals, polyendia…
Quantum transport of single neutral atoms
2007
The state-selective (quantum) transport of single neutral atoms stored in a one dimensional optical lattice is a promising technique to implement controlled atomic interaction using coherent cold collisions. This is required in several schemes of quantum information processing. Here, we present a technical implementation of the quantum transport scheme for one, two and more caesium atoms, as well as the manipulation and detection of their internal states.
Small Clusters Made of Helium Atoms
2003
Helium atoms interact very weakly through a van der Waals potential. Nevertheless, they are able to form aggregates or drops with a small number of atoms. This work analyzes the stability of clusters made of 4He atoms, of bosonic nature, clusters made of 3He atoms, of fermionic nature and also mixed aggregates with both kinds of constituents. Some of these drops are predicted to be unstable.
Analytic gradients for Mukherjee’s multireference coupled-cluster method using two-configurational self-consistent-field orbitals
2010
Analytic gradients for the state-specific multireference coupled-cluster method suggested by Mahapatra et al. [Mol. Phys. 94, 157 (1998)] (Mk-MRCC) are reported within the singles and doubles approximation using two-configurational self-consistent field (TCSCF) orbitals. The present implementation extends our previous work on Mk-MRCC gradients [E. Prochnow et al., J. Chem. Phys. 131, 064109 (2009)] which is based on restricted Hartree-Fock orbitals and consequently the main focus of the present paper is on the treatment of orbital relaxation at the TCSCF level using coupled-perturbed TCSCF theory. Geometry optimizations on m-arynes and nitrenes are presented to illustrate the influence of t…