Diffusion Monte Carlo: Exponential scaling of computational cost for large systems

The computational cost of a Monte Carlo algorithm can only be meaningfully discussed when taking into account the magnitude of the resulting statistical error. Aiming for a fixed error per particle, we study the scaling behavior of the diffusion Monte Carlo method for large quantum systems. We identify the correlation within the population of walkers as the dominant scaling factor for large systems. While this factor is negligible for small and medium sized systems that are typically studied, it ultimately shows exponential scaling. The scaling factor can be estimated straightforwardly for each specific system and we find that is typically only becomes relevant for systems containing more than several hundred atoms.Comment: 6 pages, 3 figures, published by Phys. Rev. B (further changes following referee's reports

Adjoint-Based Error Estimation and Mesh Adaptation for Problems with Output Constraints

Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/140439/1/6.2014-2576.pd

Microscopic mechanism for the 1/8 magnetization plateau in SrCu_2(BO_3)_2

The frustrated quantum magnet SrCu_2(BO_3)_2 shows a remarkably rich phase diagram in an external magnetic field including a sequence of magnetization plateaux. The by far experimentally most studied and most prominent magnetization plateau is the 1/8 plateau. Theoretically, one expects that this material is well described by the Shastry-Sutherland model. But recent microscopic calculations indicate that the 1/8 plateau is energetically not favored. Here we report on a very simple microscopic mechanism which naturally leads to a 1/8 plateau for realistic values of the magnetic exchange constants. We show that the 1/8 plateau with a diamond unit cell benefits most compared to other plateau structures from quantum fluctuations which to a large part are induced by Dzyaloshinskii-Moriya interactions. Physically, such couplings result in kinetic terms in an effective hardcore boson description leading to a renormalization of the energy of the different plateaux structures which we treat in this work on the mean-field level. The stability of the resulting plateaux are discussed. Furthermore, our results indicate a series of stripe structures above 1/8 and a stable magnetization plateau at 1/6. Most qualitative aspects of our microscopic theory agree well with a recently formulated phenomenological theory for the experimental data of SrCu_2(BO_3)_2. Interestingly, our calculations point to a rather large ratio of the magnetic couplings in the Shastry-Sutherland model such that non-perturbative effects become essential for the understanding of the frustrated quantum magnet SrCu_2(BO_3)_2.Comment: 24 pages, 24 figure

V39: an unusual object in the field of IC 1613

The variable star V39 in the field of IC 1613 is discussed in the light of the available photometric and new spectroscopic data. It has strong emission Balmer lines, and the observed characteristics could be explained by a W Vir pulsating star with a period of 14.341 d, located at more than 115 kpc, that is in the very outer halo of our Galaxy. It should have an apparent companion, a long period (1118d) red variable, belonging to IC 1613. The main uncertainty in this interpretation is an emission feature at 668.4 nm, which we tentatively identified as a He I line.Comment: 5 pages; accepted for publication in Astronomy & Astrophysic

Modeling extended contacts to nanotube and graphene devices

Carrier injection into carbon nanotubes and graphene nanoribbons, contacted by a metal coating over an arbitrary length, is studied by various means: Minimal models allow for exact analytic solutions which can be transferred to the original system with high precision. Microscopic ab initio calculations of the electronic structure at the carbon-metal interface allow us to extract -- for Ti and Pd as contacting materials -- realistic parameters, which are then used in large scale tight-binding models for transport calculations. The results are shown to be robust against nonepitaxially grown electrodes and general disorder at the interface, as well as various refinements of the model.Comment: 13 pages, 13 figure

Hofstadter butterflies of carbon nanotubes: Pseudofractality of the magnetoelectronic spectrum

The electronic spectrum of a two-dimensional square lattice in a perpendicular magnetic field has become known as the Hofstadter butterfly [Hofstadter, Phys. Rev. B 14, 2239 (1976).]. We have calculated quasi-one-dimensional analogs of the Hofstadter butterfly for carbon nanotubes (CNTs). For the case of single-wall CNTs, it is straightforward to implement magnetic fields parallel to the tube axis by means of zone folding in the graphene reciprocal lattice. We have also studied perpendicular magnetic fields which, in contrast to the parallel case, lead to a much richer, pseudofractal spectrum. Moreover, we have investigated magnetic fields piercing double-wall CNTs and found strong signatures of interwall interaction in the resulting Hofstadter butterfly spectrum, which can be understood with the help of a minimal model. Ubiquitous to all perpendicular magnetic field spectra is the presence of cusp catastrophes at specific values of energy and magnetic field. Resolving the density of states along the tube circumference allows recognition of the snake states already predicted for nonuniform magnetic fields in the two-dimensional electron gas. An analytic model of the magnetic spectrum of electrons on a cylindrical surface is used to explain some of the results.Comment: 14 pages, 12 figures update to published versio