Search results for "Wave function"
showing 10 items of 395 documents
Singularity formation in the Gross-Pitaevskii equation and collapse in Bose-Einstein condensates
2004
We study the mechanisms of collapse of the condensate wave function in the Gross-Pitaevskii theory with attractive interparticle interaction. We reformulate the Gross-Pitaevskii equation as Newton's equations for a flux of particles, and introduce the collapsing fraction of particles. We assume that this collapsing fraction is expelled from the condensate due to dissipation. Using this hypothesis we analyze the dependence of the collapse behavior on the initial conditions. We find that, for a properly chosen negative scattering length, the remnant fraction of atoms becomes larger when the initial aspect ratio of the condensate is increased.
Collapse in the symmetric Gross–Pitaevskii equation
2004
A generic mechanism of collapse in the Gross–Pitaevskii equation with attractive interparticle interactions is gained by reformulating this equation as Newton's equation of motion for a system of particles with a constraint. 'Quantum pressure' effects give rise to formation of a potential barrier around the emerging singularity, which prevents a fraction of the particles from falling into the singularity. For reasonable initial widths of the condensate, the fraction of collapsing particles for spherically symmetric traps is found to be consistently about 0.7.
Universal vortex formation in rotating traps with bosons and fermions.
2004
When a system consisting of many interacting particles is set rotating, it may form vortices. This is familiar to us from every-day life: you can observe vortices while stirring your coffee or watching a hurricane. In the world of quantum mechanics, famous examples of vortices are superconducting films and rotating bosonic $^4$He or fermionic $^3$He liquids. Vortices are also observed in rotating Bose-Einstein condensates in atomic traps and are predicted to exist for paired fermionic atoms. Here we show that the rotation of trapped particles with a repulsive interaction leads to a similar vortex formation, regardless of whether the particles are bosons or (unpaired) fermions. The exact, qu…
Hartree-Fock-Bogoliubov solution of the pairing Hamiltonian in finite nuclei
2013
We present an overview of the Hartree-Fock-Bogoliubov (HFB) theory of nucleonic superfluidity for finite nuclei. After introducing basic concepts related to pairing correlations, we show how the correlated pairs are incorporated into the HFB wave function. Thereafter, we present derivation and structure of the HFB equations within the superfluid nuclear density functional formalism and discuss several aspects of the theory, including the unitarity of the Bogoliubov transformation in truncated single-particle and quasiparticle spaces, form of the pairing functional, structure of the HFB continuum, regularization and renormalization of pairing fields, and treatment of pairing in systems with …
SPATIAL MULTIFRACTALITY OF ELECTRONIC STATES AND THE METAL-INSULATOR TRANSITION IN DISORDERED SYSTEMS
1993
For the investigation of the spatial behavior of electronic wave functions in disordered systems, we employ the Anderson model of localization. The eigenstates of the corresponding Hamiltonian are calculated numerically by means of the Lanczos algorithm and are analyzed with respect to their spatial multifractal properties. We find that the wave functions show spatial multifractality for all parameter cases not too far away from the metal-insulator transition (MIT) which separates localized from extended states in this model. Exactly at the MIT, multifractality is expected to exist on all length scales larger than the lattice spacing. It is found that the corresponding singularity spectrum…
Theoretical investigation of the self-trapped hole in alkali halides. I. Long-range effects within the model hamiltonian approach
1994
A small-radius polaron model of the self-trapped hole (Vk-center) in alkali halide crystals is presented. Along with the usual contributions, the electronic polarization is also included in accordance with the electronic polaron theory of Toyozawa. It is shown that the exact solution of the problem within the Landau-Pekar approximation leads to multi-hole quantum states accompanied by the relevant electronic and lattice polarizations. As an example the KCl crystal is considered, for which the Vk-center structure as well as the self-trapping energy are computed. While solving our equations, the local symmetry of the defect is taken into account allowing us to consider a comparatively spread …
An orbital-invariant internally contracted multireference coupled cluster approach.
2011
We have formulated and implemented an internally contracted multireference coupled cluster (ic-MRCC) approach aimed at solving two of the problems encountered in methods based on the Jeziorski-Monkhorst ansatz: (i) the scaling of the computational and memory costs with respect to the number of references, and (ii) the lack of invariance of the energy with respect to rotations among active orbitals. The ic-MRCC approach is based on a straightforward generalization of the single-reference coupled cluster ansatz in which an exponential operator is applied to a multiconfigurational wave function. The ic-MRCC method truncated to single and double excitations (ic-MRCCSD) yields very accurate pote…
Analytic second derivatives for general coupled-cluster and configuration-interaction models.
2004
Analytic second derivatives of energy for general coupled-cluster (CC) and configuration-interaction (CI) methods have been implemented using string-based many-body algorithms. Wave functions truncated at an arbitrary excitation level are considered. The presented method is applied to the calculation of CC and CI harmonic frequencies and nuclear magnetic resonance chemical shifts up to the full CI level for some selected systems. The present benchmarks underline the importance of higher excitations in high-accuracy calculations.
Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz.
2008
Spin-orbit splittings for (2)Pi states are calculated within coupled-cluster (CC) theory via first-order degenerate perturbation theory. Using the equation-of-motion CC variant for ionization potentials (EOMIP-CC), the two components of the considered (2)Pi state are treated in a balanced way by generating both radical states via annihilation of one electron out of the CC wave function of the corresponding anion. We report on the implementation of the described approach within the CC singles and doubles approximation. To ensure computational efficiency, an atomic mean-field approximation for the spin-orbit integrals is used, resulting in a formulation in terms of one-electron transition-den…
Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies
2012
The recently presented linear-response function for Mukherjee's multireference coupled-cluster method (Mk-MRCC) [T.-C. Jagau and J. Gauss, J. Chem. Phys. 137, 044115 (2012)] is employed to determine vertical excitation energies within the singles and doubles approximation (Mk-MRCCSD-LR) for ozone as well as for o-benzyne, m-benzyne, and p-benzyne, which display increasing multireference character in their ground states. In order to assess the impact of a multireference ground-state wavefunction on excitation energies, we compare all our results to those obtained at the single-reference coupled-cluster level of theory within the singles and doubles as well as within the singles, doubles, and…