Search results for "Wave function"
showing 10 items of 395 documents
Competition between carrier recombination and tunneling in quantum dots and rings under the action of electric fields
2008
6 páginas, 3 figuras.-- Proceedings of the 7th International Conference on Physics of Light-Matter Coupling in Nanostructures.
The multifractal character of the electronic states in disordered two-dimensional systems
1995
The nature of electronic states in disordered two-dimensional (2D) systems is investigated. With this aim, we present our calculations of both density of states and d.c. conductivity for square lattices modelling the Anderson Hamiltonian with on-site energies randomly chosen from a box distribution of width W. For weak disorder (W), the eigenfunctions calculated by means of the Lanczos diagonalization algorithm display spatial fluctuations reflecting their (multi)fractal behaviour. For increasing disorder the observed increase of the curdling of the wavefunction reflects its stronger localization. However, as a function of energy, the eigenstates at energy mod E mod /V approximately=1.5 are…
The Impact of a Finite Waveguide Work Function on Resonant Tunneling
2021
To describe electron transport in a waveguide, we assume that the electron wave functions vanish at the waveguide boundary. This means that, being in the waveguide, an electron can not cross the waveguide boundary because of the infinite potential barrier. In reality, the assumption has never been fulfilled: generally, electrons can penetrate through the waveguide boundary and go some distance away from the waveguide. Therefore, we have to clarify how this phenomenon affects the resonant tunneling.
Cross-sections for (e, 3e) collisions on helium: the DS6C wavefunction
2006
A dynamically screened product of six pairwise Coulomb functions (DS6C) is used as an analytic approximation to describe the four-body Coulomb continuum state produced by electron-impact full fragmentation of helium. Good agreement is obtained with experimental data close to threshold, where four-body effects are expected to be important. Even for the high impact energy of 640 eV, four-body effects still play a role in deciding the shape of multi-differential cross-sections.
General Hartree–Fock method and symmetry breaking in quantum dots
2010
Interaction and correlation effects in quantum dots play a fundamental role in defining both their equilibrium and transport properties. Numerical methods are commonly employed to study such systems. In this paper we present a two-step approach in which a Hartree-Fock method, with explicit symmetry breaking, is followed by a projection technique for symmetry restoration. Three different Hartree-Fock implementations, with an increasing degree of symmetry breaking, are introduced and applied to the study of interacting planar dots with N = 3 and 6, electrons in the presence of a perpendicular magnetic field. In addition to the restricted and unrestricted techniques already employed for quantu…
Excited states with internally contracted multireference coupled-cluster linear response theory.
2014
In this paper, the linear response (LR) theory for the variant of internally contracted multireference coupled cluster (ic-MRCC) theory described by Hanauer and Kohn [J. Chem. Phys. 134, 204211 (2011)] has been formulated and implemented for the computation of the excitation energies relative to a ground state of pronounced multireference character. We find that straightforward application of the linear-response formalism to the time-averaged ic-MRCC Lagrangian leads to unphysical second-order poles. However, the coupling matrix elements that cause this behavior are shown to be negligible whenever the internally contracted approximation as such is justified. Hence, for the numerical impleme…
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
2017
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping including arbitrary couplings) dynamics method. The implementation is intended to enable computationally efficient, reliable, and easy-to-use nonadiabatic dynamics simulations of intersystem crossing in organic molecules. The methodology is evaluated for the 2-thiouracil molecule. It is shown that ADC(2) yields reliable excited-state energies, wave functions, and spin-orbit coupling terms for this molecule. Dynamics simulations are compared to previously re…
Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12)
2010
Geminal functions based on Slater-type correlation factors and fixed expansion coefficients, determined by cusp conditions, have in recent years been forwarded as an efficient and numerically stable method for introducing explicit electron correlation into coupled-cluster theory. In this work, we analyze the equations of explicitly correlated coupled-cluster singles and doubles (CCSD-F12) theory and introduce an ordering scheme based on perturbation theory which can be used to characterize and understand the various approximations found in the literature. Numerical results for a test set of 29 molecules support our analysis and give additional insight. In particular, our results help ration…
Natural occupation numbers: When do they vanish?
2013
The non-vanishing of the natural orbital occupation numbers of the one-particle density matrix of many-body systems has important consequences for the existence of a density matrix-potential mapping for nonlocal potentials in reduced density matrix functional theory and for the validity of the extended Koopmans' Theorem. On the basis of Weyl's theorem we give a connection between the differentiability properties of the ground state wave function and the rate at which the natural occupations approach zero when ordered as a descending series. We show, in particular, that the presence of a Coulomb cusp in the wave function leads, in general, to a power law decay of the natural occupations, whe…
Perturbative triples corrections in state-specific multireference coupled cluster theory
2010
We formulated and implemented a perturbative triples correction for the state-specific multireference coupled cluster approach with singles and doubles suggested by Mukherjee and co-workers, Mk-MRCCSD [Mol. Phys. 94, 157 (1998)]. Our derivation of the energy correction [Mk-MRCCSD(T)] is based on a constrained search for stationary points of the Mk-MRCC energy functional together with a perturbative expansion with respect to the appearing triples cluster operator. The Lambda-Mk-MRCCSD(T) approach derived in this way consists in (1) a correction to the off-diagonal matrix elements of the effective Hamiltonian which is unique to coupled cluster methods based on the Jeziorski-Monkhorst ansatz, …