Search results for "Hamiltonian matrix"
showing 8 items of 8 documents
Inverse eigenvalue problem for normal J-hamiltonian matrices
2015
[EN] A complex square matrix A is called J-hamiltonian if AT is hermitian where J is a normal real matrix such that J(2) = -I-n. In this paper we solve the problem of finding J-hamiltonian normal solutions for the inverse eigenvalue problem. (C) 2015 Elsevier Ltd. All rights reserved.
Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian.
2011
We report the implementation of analytic energy gradients for the evaluation of first-order electrical properties and nuclear forces within the framework of the spin-free (SF) exact two-component (X2c) theory. In the scheme presented here, referred to in the following as SFX2c-1e, the decoupling of electronic and positronic solutions is performed for the one-electron Dirac Hamiltonian in its matrix representation using a single unitary transformation. The resulting two-component one-electron matrix Hamiltonian is combined with untransformed two-electron interactions for subsequent self-consistent-field and electron-correlated calculations. The "picture-change" effect in the calculation of p…
On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration
2009
International audience; We present here an approach for determining the Hamiltonian of polyatomic molecules that allows one to successfully solve the problem of potential energy surface (PES) determination via construction and diagonalization of a Hamiltonian matrix of large dimension. In the suggested approach, the Hamiltonian is very simple and can be used both for any "normal" polyatomic molecule and for any isotopic species of a molecule. Molecules with two to four equivalent X-Y bonds are considered, and for illustration of the efficiency of the suggested approach, numerical calculations are made for the three-atomic (hydrogen sulfide) and four-atomic (formaldehyde) molecules.
Formation of Wigner molecules in small quantum dots
2000
It was recently argued that in small quantum dots the electrons could crystallize at much higher densities than in the infinite two-dimensional electron gas. We compare predictions that the onset of spin polarization and the formation of Wigner molecules occurs at a density parameter $r_s\approx 4 a_B^*$ to the results of a straight-forward diagonalization of the Hamiltonian matrix.
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 …
Test of the proton-neutron random-phase approximation method within an extended Lipkin-type model
2001
An extended Lipkin-Meshkov-Glick model for testing the proton-neutron random-phase approximation $(pn\mathrm{RPA})$ method is developed, taking into account explicitly proton and neutron degrees of freedom. Besides the proton and neutron single-particle terms two types of residual proton-neutron interactions, one simulating a particle-particle and the other a particle-hole interaction, are included in the model Hamiltonian so that the model is exactly solvable in an isospin $\mathrm{SU}(2)\ensuremath{\bigotimes}\mathrm{SU}(2)$ basis. The behavior of the first excited (collective) state obtained by (i) exact diagonalization of the Hamiltonian matrix and (ii) with the $\mathrm{pn}\mathrm{RPA}…
Symmetric-group approach to the study of the traces ofp-order reduced-density operators and of products of these operators
1990
In this work we give the values of traces of p-order reduced-density operators. These traces are obtained by application of the spin functions and of the symmetric-group properties. The relations obtained here will allow an easy and fast evaluation of the high-order spin-adapted reduced Hamiltonian matrix elements and high-order Hamiltonian moments.
Kaon mixing beyond the SM from N-f=2 tmQCD and model independent constraints from the UTA
2013
We present the first unquenched, continuum limit, lattice QCD results for the matrix elements of the operators describing neutral kaon oscillations in extensions of the Standard Model. Owing to the accuracy of our calculation on Delta S = 2 weak Hamiltonian matrix elements, we are able to provide a refined Unitarity Triangle analysis improving the bounds coming from model independent constraints on New Physics. In our non-perturbative computation we use a combination of N-f = 2 maximally twisted sea quarks and Osterwalder-Seiler valence quarks in order to achieve both O(a)-improvement and continuum-like renormalization properties for the relevant four-fermion operators. The calculation of t…