Search results for "Configuration"
showing 10 items of 601 documents
Ground and Excited State First-Order Properties in Many-Body Expanded Full Configuration Interaction Theory
2020
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for excitation energies and (transition) dipole moments of two prototypical, heteronuclear diatomics---LiH and MgO---in augmented correlation consistent basis sets of up to quadruple-$\zeta$ quality. Given that MBE-FCI properties are evaluated without recourse to a sampled wave function and the storage of corresponding reduced density matrices, the memory overhead associated with the calculation of general first-order properties only scales with the dimension of …
Controlled type-I–type-II transition in GaAs/AlAs/AlxGa1−xAs double-barrier quantum wells
1997
We show that the insertion of extremely narrow AlAs layers in double-barrier GaAs/AlAs/${\mathrm{Al}}_{\mathrm{x}}$${\mathrm{Ga}}_{1\mathrm{\ensuremath{-}}\mathrm{x}}$As quantum wells results in a variety of electronic configurations, thus providing a powerful tool for tailoring the electronic transitions in GaAs heterostructures. In particular, the transition from type-I to type-II recombination is shown to occur in correspondence with variations by a single monolayer in the thickness of the AlAs and/or GaAs layers. Drastic changes in the recombination lifetimes are correspondingly observed; at the same time, the photoluminescence efficiency is found to be almost independent of the type-I-…
On the theoretical analysis of the lowest many-electron states for cyclic zigzag graphene nano-ribbons
2014
We have calculated the optical and magnetic properties of the four lowest many-body states for cyclic zigzag graphene nano-ribbons (GNRs). The results have been obtained within the semi-empirical restricted frozen Hartree?Fock approximation. Firstly, we obtained one-determinant numerical and analytical coincident results. We detected the existence of two degenerate open-shell molecular orbitals (MOs) o, o?. Due to this degeneracy, some of the mentioned results do depend on any (arbitrary) orthogonal transformation between these two MOs. We have improved these preliminary results by using linear combinations of two determinants, which are eigenfunctions of the operators, which commute with t…
Transitions between metastable states in silica clusters
1999
Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems responsible for the anomalous specific heat and thermal conductivity in disordered solids with respect to crystals. By using a recently developed numerical algorithm, we study the potential energy landscape of silica clusters, taking as a starting point the location of first order saddle points. This allows us to find a great number of adjacent minima. We analyze the degree of cooperativity of these transitions and the connection of physical properties wi…
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
Insights into the orbital invariance problem in state-specific multireference coupled cluster theory.
2010
In this communication we report the results of our studies on the orbital invariance properties of the state-specific multireference coupled cluster approach suggested by Mukherjee and co-workers (Mk-MRCC). In particular, we have gathered numerical evidence to show that even when the linear excitation manifold is modified in order to span the same space for each reference, the resulting method is not orbital invariant. In order to test this conjecture we have proposed a new truncation scheme (Mk-MRCCSDtq) which, in addition to full single and double excitations, contains partial triple and quadruple excitations. For a reference space generated by all possible combinations of two electrons i…
Number of metastable states of a chain with competing and anharmonicΦ4−like interactions
1993
We investigate the number of metastable configurations of a Φ 4 -like model with competing and anharmonic interactions as a function of an effective coupling constant η. The model has piecewise harmonic nearest-neighbor and harmonic next-nearerst-neighbor interactions. The number M of metastable states in the configuration space increases exponentially with the number N of particles: M∞exp(vN). It is shown numerically that, outside the previously considered range |η|<1/3, v is approximately linearly decreasing with η for |η|<1 and that v=0 for η≥1. These findings can be understood by describing the metastable configurations as an arrangement of kink solitons whose width creases with η
PNO-CI and CEPA studies of electron correlation effects
1974
Ab initio calculations of the potential curves of low laying electronic states of OH are performed on the basis of a variational configuration interaction wavefunction (PNO-CI) and the coupled electron pair approximation (CEPA). The latter approach yields a ground state potential curve which deviates from the RKR curve by less than 200 cm−1 in the region from 0.7 to 1.6 A. Calculated ground state constants are as follows (experimental values in parentheses): r e = 0.972 (0.971) A, B e = 18.85 (18.87) cm−1, α e = 0.727 (0.714) cm−1, ω e = 3742 (3739) cm−1, ω e χ e = 85.3 (86.4) cm−1, μ0 = 1.686 (1.66) D, D e = 4.35 (4.63) eV,IP = 12.78 (13.36?) eV, El.Aff. = 1.51 (1.83) eV, v 00(2Π↔2Σ+) = 32…
Calculation of atomic spectra and transition amplitudes for superheavy element Db (Z=105)
2018
Atomic spectra and other properties of superheavy element dubnium (Db, $Z=105$) are calculated using recently developed method combining configuration interaction with perturbation theory [the CIPT method, V. A. Dzuba, J. C. Berengut, C. Harabati, and V. V. Flambaum, Phys. Rev. A 95, 012503 (2017)]. These include energy levels for low-lying states of Db and Db II, electric dipole transition amplitudes between the ground state and low-lying states of opposite parity, isotope shift for these transitions, and the ionization potential of Db. Similar calculations for Ta, which is a lighter analog of Db, are performed to control the accuracy of the calculations.
The Few-Body Coulombian Problem
1999
Recent advances in the treatment of scattering of charged composite particles are reviewed. In a first part I report on developments of the theory. Specifically I describe the recent completion of the derivation of the co-ordinate space asymptotic behaviour of the wave function for three charged particles in the continuum. This knowledge is increasingly being made use of in attempts to ‘derive’ three-Coulomb particle wave functions to be used in all of configuration space which are solutions of the Schrodinger equation, though not everywhere but at least in one or preferably all of the asymptotic regions. Their practical application in approximate calculations of ionisation and breakup proc…