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Register a new userWoptic: optical conductivity with Wannier functions and adaptive k-mesh refinement
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We present an algorithm for the adaptive tetrahedral integration over the Brillouin zone of crystalline materials, and apply it to compute the optical conductivity, dc conductivity, and thermopower. For these quantities, whose contributions are often localized in small portions of the Brillouin zone, adaptive integration is especially relevant. Our implementation, the woptic package, is tied into the wien2wannier framework and allows including a many-body self energy, e.g. from dynamical mean-field theory (DMFT). Wannier functions and dipole matrix elements are computed with the DFT package Wien2k and Wannier90. For illustration, we show DFT results for fcc-Al and DMFT results for the correlated metal SrVO$_3$.
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In a tight-binding lattice model with $n$ orbitals (single-particle states) per site, Wannier functions are $n$-component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense span all states in a given energy band or set of bands; compactly-supported Wannier functions are such functions that vanish outside a bounded region. They arise not only in band theory, but also in connection with tensor-network states for non-interacting fermion systems, and for flat-band Hamiltonians with strictly short-range hopping matrix elements. In earlier work, it was proved that for general complex band structures (vector bundles) or general complex Hamiltonians---that is, class A in the ten-fold classification of Hamiltonians and band structures---a set of compactly-supported Wannier functions can span the vector bundle only if the bundle is topologically trivial, in any dimension $d$ of space, even when use of an overcomplete set of such functions is permitted. This implied that, for a free-fermion tensor network state with a non-trivial bundle in class A, any strictly short-range parent Hamiltonian must be gapless. Here, this result is extended to all ten symmetry classes of band structures without additional crystallographic symmetries, with the result that in general the non-trivial bundles that can arise from compactly-supported Wannier-type functions are those that may possess, in each of $d$ directions, the non-trivial winding that can occur in the same symmetry class in one dimension, but nothing else. The results are obtained from a very natural usage of algebraic $K$-theory, based on a ring of polynomials in $e^{pm ik_x}$, $e^{pm ik_y}$, . . . , which occur as entries in the Fourier-transformed Wannier functions.
In this work, we introduce GRChombo: a new numerical relativity code which incorporates full adaptive mesh refinement (AMR) using block structured Berger-Rigoutsos grid generation. The code supports non-trivial many-boxes-in-many-boxes mesh hierarchies and massive parallelism through the Message Passing Interface (MPI). GRChombo evolves the Einstein equation using the standard BSSN formalism, with an option to turn on CCZ4 constraint damping if required. The AMR capability permits the study of a range of new physics which has previously been computationally infeasible in a full 3+1 setting, whilst also significantly simplifying the process of setting up the mesh for these problems. We show that GRChombo can stably and accurately evolve standard spacetimes such as binary black hole mergers and scalar collapses into black holes, demonstrate the performance characteristics of our code, and discuss various physics problems which stand to benefit from the AMR technique.
We have developed a simulation code with the techniques which enhance both spatial and time resolution of the PM method for which the spatial resolution is restricted by the spacing of structured mesh. The adaptive mesh refinement (AMR) technique subdivides the cells which satisfy the refinement criterion recursively. The hierarchical meshes are maintained by the special data structure and are modified in accordance with the change of particle distribution. In general, as the resolution of the simulation increases, its time step must be shortened and more computational time is required to complete the simulation. Since the AMR enhances the spatial resolution locally, we reduce the time step locally also, instead of shortening it globally. For this purpose we used a technique of hierarchical time steps (HTS) which changes the time step, from particle to particle, depending on the size of the cell in which particles reside. Some test calculations show that our implementation of AMR and HTS is successful. We have performed cosmological simulation runs based on our code and found that many of halo objects have density profiles which are well fitted to the universal profile proposed by Navarro, Frenk, & White (1996) over the entire range of their radius.
Axions are hypothetical particles that may explain the observed dark matter (DM) density and the non-observation of a neutron electric dipole moment. An increasing number of axion laboratory searches are underway worldwide, but these efforts are made difficult by the fact that the axion mass is largely unconstrained. If the axion is generated after inflation there is a unique mass that gives rise to the observed DM abundance; due to nonlinearities and topological defects known as strings, computing this mass accurately has been a challenge for four decades. Recent works, making use of large static lattice simulations, have led to largely disparate predictions for the axion mass, spanning the range from 25 microelectronvolts to over 500 microelectronvolts. In this work we show that adaptive mesh refinement (AMR) simulations are better suited for axion cosmology than the previously-used static lattice simulations because only the string cores require high spatial resolution. Using dedicated AMR simulations we obtain an over three order of magnitude leap in dynamic range and provide evidence that axion strings radiate their energy with a scale-invariant spectrum, to within $sim$5% precision, leading to a mass prediction in the range (40,180) microelectronvolts.
In this paper we propose and test the validity of simple and easy-to-implement algorithms within the immersed boundary framework geared towards large scale simulations involving thousands of deformable bodies in highly turbulent flows. First, we introduce a fast moving least squares (fast-MLS) approximation technique with which we speed up the process of building transfer functions during the simulations which leads to considerable reductions in computational time. We compare the accuracy of the fast-MLS against the exact moving least squares (MLS) for the standard problem of uniform flow over a sphere. In order to overcome the restrictions set by the resolution coupling of the Lagrangian and Eulerian meshes in this particular immersed boundary method, we present an adaptive Lagrangian mesh refinement procedure that is capable of drastically reducing the number of required nodes of the basic Lagrangian mesh when the immersed boundaries can move and deform. Finally, a coarse-grained collision detection algorithm is presented which can detect collision events between several Lagrangian markers residing on separate complex geometries with minimal computational overhead.
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