Search results for "quantum mechanics"

Multistate active spaces from local CAS-SCF molecular orbitals: the photodissociation of HFCO as an example.

2005

A recently developed algorithm to generate localized molecular orbitals (LMO) is applied to the study of excited states along a photodissociation process. The LMOs allow for the selection of a consistent complete active space (CAS) for the simultaneous description of all the electronic states involved in a multistate process on the basis of simple chemical criteria. The local nature of the orbitals is used to label them in a unique way that does not depend on the molecular geometry. The selection of the electronic configurations of interest for the set of target states on only the basis of the dominant excitations required by the simplest configuration interaction (CI) descriptions for both…

New dimension indices for the characterization of the solvent-accessible surface

2001

Nondipolar Structures With Threefold Symmetry For Nonlinear Optics

1997

Scalable Creation of Long-Lived Multipartite Entanglement.

2017

We demonstrate the deterministic generation of multipartite entanglement based on scalable methods. Four qubits are encoded in Ca+40, stored in a microstructured segmented Paul trap. These qubits are sequentially entangled by laser-driven pairwise gate operations. Between these, the qubit register is dynamically reconfigured via ion shuttling operations, where ion crystals are separated and merged, and ions are moved in and out of a fixed laser interaction zone. A sequence consisting of three pairwise entangling gates yields a four-ion Greenberger-Horne-Zeilinger state |ψ=(1/2)(|0000+|1111), and full quantum state tomography reveals a state fidelity of 94.4(3)%. We analyze the decoherence o…

The Wilson-Cowan model describes Contrast Response and Subjective Distortion

2017

Existence, uniqueness, and construction of the density-potential mapping in time-dependent density-functional theory

2014

In this work we review the mapping from densities to potentials in quantum mechanics, which is the basic building block of time-dependent density-functional theory and the Kohn-Sham construction. We first present detailed conditions such that a mapping from potentials to densities is defined by solving the time-dependent Schr\"odinger equation. We specifically discuss intricacies connected with the unboundedness of the Hamiltonian and derive the local-force equation. This equation is then used to set up an iterative sequence that determines a potential that generates a specified density via time propagation of an initial state. This fixed-point procedure needs the invertibility of a certain…

Quantum mechanics-classical molecular dynamics approach to EXAFS

2009

Recently developed approach to the simulation of configuration-averaged EXAFS spectra using the combination of quantum mechanics and classical Molecular Dynamics (MD) methods is presented on the example of the Ti K-edge in SrTiO3 at T = 300 K. The method allows one to significantly reduce the number of fitting parameters required in the EXAFS signal calculation and to account entirely for disorder contributions. We show also that the sensitivity of configuration-averaged EXAFS spectra to the force field model employed in the MD simulations allows one to use them as additional information for the force field parameters fitting.

Excitation Spectrum of a Linear Chain of Paramagnetic Atoms with Spin-Phonon Interaction

1967

The low-lying energy levels of a paramagnetic chain in the presence of spin-phonon interaction have been investigated. It is shown that there is no gap in the one-particle excitation spectrum.

Fulde-Ferrell-Larkin-Ovchinnikov pairing in one-dimensional optical lattices

2008

Spin-polarized attractive Fermi gases in one-dimensional (1D) optical lattices are expected to be remarkably good candidates for the observation of the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) phase. We model these systems with an attractive Hubbard model with population imbalance. By means of the density-matrix renormalization-group method, we compute the pairing correlations as well as the static spin and charge structure factors in the whole range from weak to strong coupling. We demonstrate that pairing correlations exhibit quasi-long-range order and oscillations at the wave number expected from the FFLO theory. However, we also show by numerically computing the mixed spin-charge static …

Resonances over a potential well in an island

2020

In this paper we study the distribution of scattering resonances for a multidimensional semi-classical Schr\"odinger operator, associated to a potential well in an island at energies close to the maximal one that limits the separation of the well and the surrounding sea.