Search results for "electrons"
showing 10 items of 1325 documents
Toward multifunctional molecular cells for quantum cellular automata: exploitation of interconnected charge and spin degrees of freedom
2021
We discuss the possibility of using mixed-valence (MV) dimers comprising paramagnetic metal ions as molecular cells for quantum cellular automata (QCA). Thus, we propose to combine the underlying idea behind the functionality of QCA of using the charge distributions to encode binary information with the additional functional options provided by the spin degrees of freedom. The multifunctional ('smart') cell is supposed to consist of multielectron MV d(n)-d(n+1)-type (1 ≤ n ≤ 8) dimers of transition metal ions as building blocks for composing bi-dimeric square planar cells for QCA. The theoretical model of such a cell involves the double exchange (DE), Heisenberg-Dirac-Van Vleck (HDVV) excha…
Spin-restricted open-shell coupled-cluster theory
1997
Spin-restricted CC theory is suggested as a new approach for the treatment of high-spin open-shell systems in CC theory. Spin constraints are imposed on the wave function in the sense that the projected spin eigenvalue equations are fulfilled within the (truncated) excitation space. These constraints allow a reduction in the number of independent amplitudes, thus decreasing the computational cost when implemented efficiently. The approach ensures that the spin expectation value always corresponds to the exact value, though the wave function is (for truncated CC treatments) not rigorously spin-adapted. For the specific case of high-spin doublets, detailed equations are derived for amplitudes…
Chapter 23. Singlet Order in Heteronuclear Spin Systems
2020
The concept of heteronuclear Long-Lived spin States (LLSs) is introduced. In the simplest case of a pair of heteronuclei, such states are given by the singlet order of the spin pair, which can be efficiently sustained under Zero or Ultra-Low Field (ZULF) conditions. Here we describe two possible ways of detecting long-lived singlet order of heteronuclei: detection at ZULF conditions and NMR (Nuclear Magnetic Resonance) detection at high field utilising fast field-cycling. A theoretical description of the underlying spin dynamics is presented for both cases; the discussion is supported by experimental examples of LLSs in 13CH groups. The generality of these phenomena is discussed, as well as…
Interpretation of AMS-02 electrons and positrons data
2014
We perform a combined analysis of the recent AMS-02 data on electrons, positrons, electrons plus positrons and positron fraction, in a self-consistent framework where we realize a theoretical modeling of all the astrophysical components that can contribute to the observed fluxes in the whole energy range. The primary electron contribution is modeled through the sum of an average flux from distant sources and the fluxes from the local supernova remnants in the Green catalog. The secondary electron and positron fluxes originate from interactions on the interstellar medium of primary cosmic rays, for which we derive a novel determination by using AMS-02 proton and helium data. Primary positron…
Semi-Lorentz invariance, unitarity, and critical exponents of symplectic fermion models
2007
We study a model of N-component complex fermions with a kinetic term that is second order in derivatives. This symplectic fermion model has an Sp(2N) symmetry, which for any N contains an SO(3) subgroup that can be identified with rotational spin of spin-1/2 particles. Since the spin-1/2 representation is not promoted to a representation of the Lorentz group, the model is not fully Lorentz invariant, although it has a relativistic dispersion relation. The hamiltonian is pseudo-hermitian, H^\dagger = C H C, which implies it has a unitary time evolution. Renormalization-group analysis shows the model has a low-energy fixed point that is a fermionic version of the Wilson-Fisher fixed points. T…
Spin and charge orderings in the atomic limit of the U-V-J model
2011
In this paper we study a generalization of the 1D Hubbard model by considering density-density and Ising-type spin-spin nearest neighbor (NN) interactions, parameterized by $V$ and $J$, respectively. We present the T=0 phase diagram for both ferro ($J>0$) and anti-ferro ($J<0$) coupling obtained in the narrow-band limit by means of an extension to zero-temperature of the transfer-matrix method. Based on the values of the Hamiltonian parameters, we identify a number of phases that involve orderings of the double occupancy, NN density and spin correlations, being these latter very fragile.
Deciding the fate of the false Mott transition in two dimensions by exact quantum Monte Carlo methods
2015
We present an algorithm for the computation of unbiased Green functions and self-energies for quantum lattice models, free from systematic errors and valid in the thermodynamic limit. The method combines direct lattice simulations using the Blankenbecler Scalapino-Sugar quantum Monte Carlo (BSS-QMC) approach with controlled multigrid extrapolation techniques. We show that the half-filled Hubbard model is insulating at low temperatures even in the weak-coupling regime; the previously claimed Mott transition at intermediate coupling does not exist.
Polarons in thet-J model
1991
A convenient form of the Peierls-Hubbard Hamiltonian is obtained for the case when the Hubbard repulsion is the largest energy parameter. It allows to consider in the spin-wave approximation the properties of the one-hole low-lying excitations of a 2d lattice. For the parameters approximately corresponding to La2CuO4 it is shown that the hole polarons in the CuO2 planes of lightly doped samples are of large size with a solitonlike-shaped highly asymmetric wave function oriented along the diagonals of the planes or of small size depending on the value of the electron-phonon coupling. In both cases the cooperative effect of the electron-phonon and electron-magnon interactions leads to a large…
Quantum Monte Carlo study of the alternating extended Peierls–Hubbard model applied to the trans-polyacetylene
2001
Abstract The one-dimensional alternating Peierls–Hubbard model is especially interesting as nontrivial model for conjugated polymer chains, such as polyacetylene. We study this model for chains of 64 sites using the determinantal method based on Hubbard–Stratonovich transformation. We obtain the first electronic energies and their mean fluctuations at half-filling as a function of the on-site electron–electron interaction (both short and long range U, V coupling are considered). We also study the effect of the electron–electron interaction on the dimerization by investigating some of the important correlation functions, such as spin–spin correlation, on-site charge and the specific heat. Th…
Orbital-selective Mott Transitions in a Doped Two-band Hubbard Model
2009
We extend previous studies on orbital-selective Mott transitions in the paramagnetic state of the half-filled degenerate two-band Hubbard model to the general doped case, using a high-precision quantum Monte Carlo dynamical mean-field theory solver. For sufficiently strong interactions, orbital-selective Mott transitions as a function of total band filling are clearly visible in the band-specific fillings, quasiparticle weights, double occupancies, and spectra. The results are contrasted with those of single-band models for similar correlation strengths.