Search results for "Figuration"
showing 10 items of 615 documents
Full configuration interaction calculation of Be3.
2004
The full configuration interaction (FCI) study of the ground state of the neutral beryllium trimer has been performed using an atomic natural orbitals [3s2p1d] basis set. Both triangular and linear structures have been considered for the Be(3) cluster. The optimal geometry for the equilateral triangle has been calculated. The potential energy cut sections along the normal a(1)(') mode and one of the components of the e(') mode have then been studied. The FCI symmetric atomization potential of the linear cluster is also reported. It shows a secondary van der Waals minimum at a long bond distance. All singular points in the potential energy curves are characterized. Other properties, like dis…
Equation-of-motion coupled cluster perturbation theory revisited
2014
The equation-of-motion coupled cluster (EOM-CC) framework has been used for deriving a novel series of perturbative corrections to the coupled cluster singles and doubles energy that formally con- verges towards the full configuration interaction energy limit. The series is based on a Møller-Plesset partitioning of the Hamiltonian and thus size extensive at any order in the perturbation, thereby rem- edying the major deficiency inherent to previous perturbation series based on the EOM-CC ansatz. © 2014 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4873138]
Correlation and spin polarization in quantum dots: Local spin density functional theory revisited
2005
Using quantum dot artificial atoms as a simple toy model, we reflect on the question of whether spin density functional theory (SDFT) can accurately describe correlation effects in low-dimensional fermion systems. Different expressions for the local density approximation of the exchange-correlation energy for the two-dimensional electron gas, such as the much-used functional of Tanatar and Ceperley, and the recent suggestion by Attaccalite et al., are compared with the results of a numerical diagonalization of the many-body Hamiltonian matrix in the limit of small electron numbers. For systems with degeneracies, as shown in the present work for the example of a spin triplet with S = 1, the …
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…
Inequivalent Quantizations of Gauge Theories
1999
It is known that the quantization of a system defined on a topologically non-trivial configuration space is ambiguous in that many inequivalent quantum systems are possible. This is the case for multiply connected spaces as well as for coset spaces. Recently, a new framework for these inequivalent quantizations approach has been proposed by McMullan and Tsutsui, which is based on a generalized Dirac approach. We employ this framework for the quantization of the Yang-Mills theory in the simplest fashion. The resulting inequivalent quantum sectors are labelled by quantized non-dynamical topological charges.
Threshold expansion of Feynman diagrams within a configuration space technique
2000
The near threshold expansion of generalized sunset-type (water melon) diagrams with arbitrary masses is constructed by using a configuration space technique. We present analytical expressions for the expansion of the spectral density near threshold and compare it with the exact expression obtained earlier using the method of the Hankel transform. We formulate a generalized threshold expansion with partial resummation of the small mass corrections for the strongly asymmetric case where one particle in the intermediate state is much lighter than the others.
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…
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.
Spin projected unrestricted Hartree-Fock ground states for harmonic quantum dots
2008
We report results for the ground state energies and wave functions obtained by projecting spatially unrestricted Hartree Fock states to eigenstates of the total spin and the angular momentum for harmonic quantum dots with $N\leq 12$ interacting electrons including a magnetic field states with the correct spatial and spin symmetries have lower energies than those obtained by the unrestricted method. The chemical potential as a function of a perpendicular magnetic field is obtained. Signature of an intrinsic spin blockade effect is found.
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.