Overhauser’s spin-density wave in exact-exchange spin density functional theory

نویسنده

  • S. Kurth
چکیده

S. Kurth 2, 3 and F. G. Eich 5, 3 Nano-Bio Spectroscopy Group, Dpto. de F́ısica de Materiales, Universidad del Páıs Vasco UPV/EHU, Centro F́ısica de Materiales CSIC-UPV/EHU, Av. Tolosa 72, E-20018 San Sebastián, Spain IKERBASQUE, Basque Foundation for Science, E-48011 Bilbao, Spain European Theoretical Spectroscopy Facility (ETSF) Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany (Dated: September 29, 2009)

برای دانلود رایگان 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

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not quite exact for real atoms, molecules, and solids. (2) The density functional for the exchange-correlation energy, which must be approximated, arises from the tendency of electrons to avoid one another...

متن کامل

On the degeneracy of atomic states within exact-exchange (spin-) density functional theory.

The problem of degenerate ground states of open-shell atoms is investigated in spin-restricted and spin-unrestricted density functional theories using the exact-exchange energy functional. For the spin-unrestricted case, spurious energy splittings of the order of 2-3 kcal/mol are found for atoms of the second and third periods which are larger than the splittings obtained from recently proposed...

متن کامل

Transverse spin-gradient functional for noncollinear spin-density-functional theory.

We present a novel functional for spin-density-functional theory aiming at the description of noncollinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference system. We show that the functional depends on transverse gradients of the spin magnetization; i.e., in contrast with the widely used local spin density appro...

متن کامل

Effective model parameters for the spin - Peierls system Ti - OCl from first principles

Submitted for the MAR08 Meeting of The American Physical Society Effective model parameters for the spin-Peierls system TiOCl from first principles YUZHONG ZHANG, ROSER VALENTI, HARALD JESCHKE, Johann Wolfgang Goethe-Universität, Institut für Theoretische Physik — The inorganic spin-Peierls system TiOCl is studied in the frame of Density Functional Theory (DFT) by the projector augmented wave (...

متن کامل

Dynamical exchange interaction from time-dependent spin density functional theory

We report on ab initio time-dependent spin-dynamics simulations for a two-center magnetic molecular complex within the framework of the time-dependent noncollinear spin-density functional theory. In particular, we discuss how the dynamical behavior of the ab initio spin-density in the time domain can be mapped onto a model Hamiltonian based on the classical Heisenberg spin-spin interaction JS1 ...

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

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2009