arXiv subjects
Publications and source records attributed to T. Miyazaki.
An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear scaling and weak parallel scaling (with fixed atoms per processor core) can be achieved, and that DFT calculations on millions of atoms are now possible.
We have developed a Josephson parametric amplifier, comprising a superconducting coplanar waveguide resonator terminated by a dc SQUID (superconducting quantum interference device). An external field (the pump, $\sim 20$ GHz) modulates the flux threading the dc SQUID, and, thereby, the resonant frequency of the cavity field (the signal, $\sim 10$ GHz), which leads to parametric signal amplification. We operated the amplifier at different band centers, and observed amplification (17 dB at maximum) and deamplification depending on the relative phase between the pump and the signal. The noise temperature is estimated to be less than 0.87 K.
We investigate the effects of electronic correlations in the full-Heusler Co$_2$MnSi, by combining a theoretical analysis of the spin-resolved density of states with tunneling-conductance spectroscopy measurements using Co$_2$MnSi as electrode. Both experimental and theoretical results confirm the existence of so-called non-quasiparticle states and their crucial contribution to the finite-temperature spin polarisation in this material.
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient for large complex systems, because the memory requirements scale as $N^2$ and the cpu requirements as $N^3$ (where $N$ is the number of atoms). The principles necessary to develop methods with linear scaling of the cpu and memory requirements with system size ($\mathcal{O}(N)$ methods) have been established for more than ten years, but only recently have practical codes showing this scaling for DFT started to appear. We report recent progress in the development of the \textsc{Conquest} code, which performs $\mathcal{O}(N)$ DFT calculations on parallel computers, and has a demonstrated ability to handle systems of over 10,000 atoms. The code can be run at different levels of precision, ranging from empirical tight-binding, through \textit{ab initio} tight-binding, to full \textit{ab initio}, and techniques for calculating ionic forces in a consistent way at all levels of precision will be presented. Illustrations are given of practical \textsc{Conquest} calculations in the strained Ge/Si(001) system.
Nanocrystalline films of La-doped CaB$_6$ have been fabricated by using a rf-magnetron sputtering. Lattice expansion of up to 6% with respect to the bulk value was observed along the direction perpendicular to the film plane, which arises from the trapping of Ar gas into the film. Large ferromagnetic moment of 3 ~ 4 Bohr magneton per La has been observed in some La-doped films only when the lattice expansion rate is larger than 2.5%.
Volume expansion $ΔV / V$ associated with the spin reorientation process of Nd$_2$Fe$_{14}$B-type compounds has been investigated in terms of simple crystalline-electric-field (CEF) model. In this system, $ΔV / V$ is shown to be a direct measure of second order CEF energy. Calculated anomalies in $ΔV / V$ associated with the first-order magnetization process of Nd$_2$Fe$_{14}$B are presented, which well reproduced the observations.
Linear-scaling electronic-structure techniques, also called O(N) techniques, rely heavily on the multiplication of sparse matrices, where the sparsity arises from spatial cut-offs. In order to treat very large systems, the calculations must be run on parallel computers. We analyse the problem of parallelising the multiplication of sparse matrices with the sparsity pattern required by linear-scaling techniques. We show that the management of inter-node communications and the effective use of on-node cache are helped by organising the atoms into compact groups. We also discuss how to identify a key part of the code called the `multiplication kernel', which is repeatedly invoked to build up the matrix product, and explicit code is presented for this kernel. Numerical tests of the resulting multiplication code are reported for cases of practical interest, and it is shown that their scaling properties for systems containing up to 20,000 atoms on machines having up to 512 processors are excellent. The tests also show that the cpu efficiency of our code is satisfactory.
In the conventional $p$-brane theory, a gauge ($p+1$)-form field $ϕ^{(p+1)}$ mediates the interaction between $p$-branes, which is gauge invariant in the sense $ϕ^{(p+1)}\to ϕ^{(p+1)}+dΛ^{(p)}$ with $Λ^{(p)}$, an arbitrary $p$-form and $d$, a boundary operator. We, on the contrary, propose to introduce a new gauge field $ϕ^{(p+2)}$ mediating the interaction, and we have a new type of gauge transformation: $ϕ^{(p+2)}\to ϕ^{(p+2)} +δΛ^{(p+3)}$, with $δ$, a coboundary operator.
The effects of non-magnetic impurities randomly doped into a two-leg Heisenberg spin ladder are investigated. Using the continuous time quantum Monte Carlo loop algorithm we calculate the uniform and staggered susceptibilities of such a system. The obtained uniform susceptibility is well described in terms of an effective model of weakly interacting local moments induced by non-magnetic impurities for a 1% doping case, but not for higher concentrations. The staggered susceptibility however is significantly enhanced over that in the effective model already at 1% doping. Using a mean field approximation for the interladder coupling, we explain qualitatively the phase diagram of Sr(Cu_{1-x}Zn_x)_2O_3.
The high-pressure phases of FeO and MnO were studied by the first principles calculations. The present theoretical study predicts that the high-pressure phase of MnO is a metallic normal B8 structure (nB8), while that of FeO should take the inverse B8 structure (iB8). The novel feature of the unique high-pressure phase of stoichiometric FeO is that the system should be a band insulator in the ordered antiferromagnetic (AF) state and that the existence of a band gap leads to special stability of the phase. The observed metallicity of the high-pressure and high-temperature phase of FeO may be caused by the loss of AF order and also by the itinerant carriers created by non-stoichiometry. Analysis of x-ray diffraction experiments provides a further support to the present theoretical prediction for both FeO and MnO. Strong stability of the high-pressure phase of FeO will imply possible important roles in Earth's core.
An antiferromagnetic Heisenberg model on a 1/5-depleted two-dimensional square-lattice, a model of CaV$_4$O$_9$, is investigated by variational Monte Carlo simulation. A prototype of a trial wave function is made by projecting out the doubly occupied states from the Schwinger-boson mean-field solution. Then variational Monte Carlo simulation is performed up to $40 \times 40 $ sites(including $320$ vacant sites). The optimized state has the lowest energy, $-0.5510J$, ever reported. For this state energies of a dimer bond and a plaquette bond, staggered magnetization, static structure factor, and excitation spectrum are calculated. It is shown that the Néel order survives and there is no gap at isotropic coupling.
A two-dimensional bi-layer, square lattice Heisenberg model with different intraplane($J_{\parallel}$) and interplane($J_{\perp}$) couplings is investigated. The model is first solved in the Schwinger boson mean-field approximation. %It is shown that order-disorder transition occurs as the interplane Coupling %is increased. The critical ratio is $J_{\perp/\p=4.48J$ Then the solution is Gutzwiller projected to satisfy the local constraint that there should be only one boson at each site. For these wave functions, we perform variational Monte Carlo simulation up to $24 \times 24 \times 2$ sites. It is shown that the Néel order is destroyed as the interplane coupling is increased. The obtained critical value, $J_{\perp}/J_{\parallel}=3.51$, is smaller than that by the mean-field theory. Excitation spectrum is calculated by a single mode approximation. It is shown that energy gap develops once the Néel order is destroyed.
The dynamical system of a point particle constrained on a torus is quantized à la Dirac with two kinds of coordinate systems respectively; the Cartesian and toric coordinate systems. In the Cartesian coordinate system, it is difficult to express momentum operators in coordinate representation owing to the complication in structure of the commutation relations between canonical variables. In the toric coordinate system, the commutation relations have a simple form and their solutions in coordinate representation are easily obtained with, furthermore, two quantum Hamiltonians turning up. A problem comes out when the coordinate system is transformed, after quantization, from the Cartesian to the toric coordinate system.
Two-dimensional Heisenberg model with anisotropic couplings in the $x$ and $y$ directions ($J_x \neq J_y$) is considered. The model is first solved in the Schwinger-boson mean-field approximation. Then the solution is Gutzwiller projected to satisfy the local constraint that there is only one boson at each site. The energy and spin-spin correlation of the obtained wavefunction are calculated for systems with up to $20 \times 20$ sites by means of the variational Monte Carlo simulation. It is shown that the antiferromagnetic long-range order remains down to the one-dimensional limit.