The total position-spread tensor: spin partition.

نویسندگان

  • Muammar El Khatib
  • Oriana Brea
  • Edoardo Fertitta
  • Gian Luigi Bendazzoli
  • Stefano Evangelisti
  • Thierry Leininger
چکیده

The Total Position Spread (TPS) tensor, defined as the second moment cumulant of the position operator, is a key quantity to describe the mobility of electrons in a molecule or an extended system. In the present investigation, the partition of the TPS tensor according to spin variables is derived and discussed. It is shown that, while the spin-summed TPS gives information on charge mobility, the spin-partitioned TPS tensor becomes a powerful tool that provides information about spin fluctuations. The case of the hydrogen molecule is treated, both analytically, by using a 1s Slater-type orbital, and numerically, at Full Configuration Interaction (FCI) level with a V6Z basis set. It is found that, for very large inter-nuclear distances, the partitioned tensor growths quadratically with the distance in some of the low-lying electronic states. This fact is related to the presence of entanglement in the wave function. Non-dimerized open chains described by a model Hubbard Hamiltonian and linear hydrogen chains Hn (n ≥ 2), composed of equally spaced atoms, are also studied at FCI level. The hydrogen systems show the presence of marked maxima for the spin-summed TPS (corresponding to a high charge mobility) when the inter-nuclear distance is about 2 bohrs. This fact can be associated to the presence of a Mott transition occurring in this region. The spin-partitioned TPS tensor, on the other hand, has a quadratical growth at long distances, a fact that corresponds to the high spin mobility in a magnetic system.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Spin Structure of Nucleon and Equivalence Principle

The partition of nucleon spin between total angular momenta of quarks and gluons is described by the energy momentum tensor formfactors manifested also in the nucleon scattering by weak classical gravitational field. Natural generalization of equivalence principle is resulting in the identically zero ”Anomalous gravitomagnetic moment” being the straightforward analog of its electromagnetic coun...

متن کامل

روش انتگرال مسیر برای مدل ‌هابارد تک نواره

  We review various ways to express the partition function of the single-band Hubard model as a path integral. The emphasis is made on the derivation of the action in the integrand of the path integral and the results obtained from this approach are discussed only briefly.   Since the single-band Hubbard model is a pure fermionic model on the lattice and its Hamiltonian is a polynomial in creat...

متن کامل

Tensor and spin representations of SO(4) and discrete quantum gravity

Abstract. Starting from the defining transformations of complex matrices for the SO(4) group, we construct the fundamental representation and the tensor and spinor representations of the group SO(4). Given the commutation relations for the corresponding algebra, the unitary representations of the group in terms of the generalized Euler angles are constructed. These mathematical results help us ...

متن کامل

g-tensor control in bent carbon nanotube quantum dots

We demonstrate gate control of the electronic g tensor in single and double quantum dots formed along a bend in a carbon nanotube. From the dependence of the single-dot excitation spectrum on magnetic field magnitude and direction, we extract spin-orbit coupling, valley coupling, and spin and orbital magnetic moments. Gate control of the g tensor is measured using the splitting of the Kondo pea...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • The Journal of chemical physics

دوره 142 9  شماره 

صفحات  -

تاریخ انتشار 2015