920 research outputs found
Giant magnetic enhancement in Fe/Pd films and its influence on the magnetic interlayer coupling
The magnetic properties of thin Pd fcc(001) films with embedded monolayers of
Fe are investigated by means of first principles density functional theory. The
induced spin polarization in Pd is calculated and analyzed in terms of quantum
interference within the Fe/Pd/Fe bilayer system. An investigation of the
magnetic enhancement effects on the spin polarization is carried out and its
consequences for the magnetic interlayer coupling are discussed. In contrast to
{\it e.g.} the Co/Cu fcc(001) system we find a large effect on the magnetic
interlayer coupling due to magnetic enhancement in the spacer material. In the
case of a single embedded Fe monolayer we find aninduced Pd magnetization
decaying with distance from the magnetic layer as ~ with
. For the bilayer system we find a giant magnetic
enhancement (GME) that oscillates strongly due to interference effects. This
results in a strongly modified magnetic interlayer coupling, both in phase and
magnitude, which may not be described in the pure
Ruderman-Kittel-Kasuya-Yoshida (RKKY) picture. No anti-ferromagnetic coupling
was found and by comparison with magnetically constrained calculations we show
that the overall ferromagnetic coupling can be understood from the strong
polarization of the Pd spacer
Ab initio linear scaling response theory: Electric polarizability by perturbed projection
A linear scaling method for calculation of the static {\em ab inito} response
within self-consistent field theory is developed and applied to calculation of
the static electric polarizability. The method is based on density matrix
perturbation theory [Niklasson and Challacombe, cond-mat/0311591], obtaining
response functions directly via a perturbative approach to spectral projection.
The accuracy and efficiency of the linear scaling method is demonstrated for a
series of three-dimensional water clusters at the RHF/6-31G** level of theory.
Locality of the response under a global electric field perturbation is
numerically demonstrated by approximate exponential decay of derivative density
matrix elements.Comment: 4.25 pages in PRL format, 2 figure
Canonical density matrix perturbation theory
Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev.
Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy
ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional
theory. The canonical density matrix perturbation theory can be used to
calculate temperature dependent response properties from the coupled perturbed
self-consistent field equations as in density functional perturbation theory.
The method is well suited to take advantage of sparse matrix algebra to achieve
linear scaling complexity in the computational cost as a function of system
size for sufficiently large non-metallic materials and metals at high
temperatures.Comment: 21 pages, 3 figure
Time-reversible Born-Oppenheimer molecular dynamics
We present a time-reversible Born-Oppenheimer molecular dynamics scheme,
based on self-consistent Hartree-Fock or density functional theory, where both
the nuclear and the electronic degrees of freedom are propagated in time. We
show how a time-reversible adiabatic propagation of the electronic degrees of
freedom is possible despite the non-linearity and incompleteness of the
self-consistent field procedure. Time-reversal symmetry excludes a systematic
long-term energy drift for a microcanonical ensemble and the number of
self-consistency cycles can be kept low (often only 2-4 cycles per nuclear time
step) thanks to a good initial guess given by the adiabatic propagation of the
electronic degrees of freedom. The time-reversible Born-Oppenheimer molecular
dynamics scheme therefore combines a low computational cost with a physically
correct time-reversible representation of the dynamics, which preserves a
detailed balance between propagation forwards and backwards in time.Comment: 4 pages, 4 figure
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