scholarly journals High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Stepan S. Tsirkin
Keyword(s):  
Brillouin Zone ◽  
Future Development ◽  
High Performance ◽  
Fourier Transforms ◽  
Transport Coefficients ◽  
Grid Refinement ◽  
Boltzmann Transport ◽  
Berry Curvature ◽  
Physical Problems ◽  
Adaptive Grid Refinement

AbstractWannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids ofkpoints, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport coefficients. However, more complex physical problems and materials create harder numerical challenges, and computations with the existing codes become very expensive, which often prevents reaching the desired accuracy. In this article, I present a series of methods that boost the speed of Wannier interpolation by several orders of magnitude. They include a combination of fast and slow Fourier transforms, explicit use of symmetries, and recursive adaptive grid refinement among others. The proposed methodology has been implemented in the python code WannierBerri, which also aims to serve as a convenient platform for the future development of interpolation schemes for other phenomena.

Thermoelectrics by Computational Design: Progress and Opportunities

2021 ◽  
Vol 51 (1) ◽  
Author(s):  
Boris Kozinsky ◽  
David J. Singh
Keyword(s):  
First Principles ◽  
High Performance ◽  
Materials Science ◽  
Phonon Scattering ◽  
Transport Coefficients ◽  
Computational Design ◽  
Science Volume ◽  
Annual Review ◽  
Publication Date ◽  
Boltzmann Transport

The performance of thermoelectric materials is determined by their electrical and thermal transport properties that are very sensitive to small modifications of composition and microstructure. Discovery and design of next-generation materials are starting to be accelerated by computational guidance. We review progress and challenges in the development of accurate and efficient first-principles methods for computing transport coefficients and illustrate approaches for both rapid materials screening and focused optimization. Particularly important and challenging are computations of electron and phonon scattering rates that enter the Boltzmann transport equations, and this is where there are many opportunities for improving computational methods. We highlight the first successful examples of computation-driven discoveries of high-performance materials and discuss avenues for tightening the interaction between theoretical and experimental materials discovery and optimization. Expected final online publication date for the Annual Review of Materials Science, Volume 51 is August 2021. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

Refinement and Scaling Effects on Peridynamic Numerical Solutions

2016 ◽  
Author(s):  
Daniele Dipasquale ◽  
Erkan Oterkus ◽  
Giulia Sarego ◽  
Mirco Zaccariotto ◽  
Ugo Galvanetto
Keyword(s):  
Numerical Solutions ◽  
Whole Body ◽  
Grid Refinement ◽  
Scaling Effects ◽  
Linear Elasticity Theory ◽  
Multi Scale ◽  
Promising Strategy ◽  
Adaptive Grid Refinement ◽  
Unique Framework ◽  
Computational Resources

One of the most common methods to implement peridynamics numerically is based on the discretization of the whole body by means of a structured and regular grid of nodes and a constant horizon size. That leads to an inefficient use of computational resources as well as to the impossibility to explore the multi-scale capabilities of peridynamics within a unique framework. Adaptive grid refinement and scaling seem to be a promising strategy to reduce those limitations, allowing to increase the resolution of the analysis and to reach the interested length-scale only in the desired regions. The application of such an approach in the peridynamic solutions requires certainly to be investigated, in particular, this is done by the comparison of numerical peridynamic solutions with the analytical solutions of classic linear elasticity theory.

scholarly journals AGRIF: Adaptive grid refinement in Fortran

2008 ◽  
Vol 34 (1) ◽  
pp. 8-13 ◽  
Author(s):  
Laurent Debreu ◽  
Christophe Vouland ◽  
Eric Blayo
Keyword(s):  
Adaptive Grid ◽  
Grid Refinement ◽  
Adaptive Grid Refinement

Understanding core tungsten (W) transport and control in an improved high-performance fully non-inductive discharge on EAST

2021 ◽  
Author(s):  
Shengyu Shi ◽  
Jiale Chen ◽  
Clarisse Bourdelle ◽  
Xiang Jian ◽  
Tomas Odstrcil ◽  
...  
Keyword(s):  
Density Profile ◽  
Turbulent Diffusion ◽  
High Performance ◽  
Electron Cyclotron Resonance ◽  
Transport Coefficients ◽  
Linear Instability ◽  
Electron Cyclotron Resonance Heating ◽  
Plasma Parameters ◽  
Turbulent Diffusion Coefficient ◽  
Inductive Discharge

Abstract The behavior of heavy/high-Z impurity tungsten (W) in an improved high-performance fully non-inductive discharge on EAST with ITER-like divertor (ILD) is analyzed. It is found that W could be well controlled. The causes of no W accumulation are clarified by analyzing the background plasma parameters and modeling the W transport. It turns out that the electron temperature (T_e) and its gradient are usually high while the toroidal rotation and density peaking of the bulk plasma are small. In this condition, the modeled W turbulent diffusion coefficient is big enough to offset the total turbulent and neoclassical pinch, so that W density profile for zero particle flux will not be very peaked. Combining NEO and TGLF for the W transport coefficient and the impurity transport code STRAHL, not only the core W density profile is predicted but also the radiated information mainly produced by W in the experiment can be closely reconstructed. At last, the physics of controlling W accumulation by electron cyclotron resonance heating (ECRH) is illustrated considering the effects of changed T_e by ECRH on ionization balance and transport of W. It shows that the change of ionization and recombination balance by changed T_e is not enough to explain the experimental observation of W behavior, which should be attributed to the changed W transport. By comparing the W transport coefficients in two kinds of plasmas with different T_e profiles, it is shown that high T_e and its gradient play a key role to generate large turbulent diffusion through increasing the growth rate of linear instability so that W accumulation is prevented.

Persistent memory hash indexes

2021 ◽  
Vol 14 (5) ◽  
pp. 785-798
Author(s):  
Daokun Hu ◽  
Zhiwen Chen ◽  
Jianbing Wu ◽  
Jianhua Sun ◽  
Hao Chen
Keyword(s):  
Future Development ◽  
High Performance ◽  
Performance Metrics ◽  
Comprehensive Evaluation ◽  
State Of The Art ◽  
Hash Tables ◽  
Trade Offs ◽  
Depth Analysis ◽  
Persistent Memory ◽  
Memory Modules

Persistent memory (PM) is increasingly being leveraged to build hash-based indexing structures featuring cheap persistence, high performance, and instant recovery, especially with the recent release of Intel Optane DC Persistent Memory Modules. However, most of them are evaluated on DRAM-based emulators with unreal assumptions, or focus on the evaluation of specific metrics with important properties sidestepped. Thus, it is essential to understand how well the proposed hash indexes perform on real PM and how they differentiate from each other if a wider range of performance metrics are considered. To this end, this paper provides a comprehensive evaluation of persistent hash tables. In particular, we focus on the evaluation of six state-of-the-art hash tables including Level hashing, CCEH, Dash, PCLHT, Clevel, and SOFT, with real PM hardware. Our evaluation was conducted using a unified benchmarking framework and representative workloads. Besides characterizing common performance properties, we also explore how hardware configurations (such as PM bandwidth, CPU instructions, and NUMA) affect the performance of PM-based hash tables. With our in-depth analysis, we identify design trade-offs and good paradigms in prior arts, and suggest desirable optimizations and directions for the future development of PM-based hash tables.

Multiscale Simulations of Thermoelectric Properties of PBTE

2008 ◽  
Author(s):  
Bo Qiu ◽  
Hua Bao ◽  
Xiulin Ruan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermoelectric Properties ◽  
Transport Coefficients ◽  
Multiscale Simulation ◽  
Full Potential ◽  
Boltzmann Transport ◽  
Pair Potentials ◽  
Dynamics Simulations

In this paper, thermoelectric properties of bulk PbTe are calculated using first principles calculations and molecular dynamics simulations. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is first employed to calculate the PbTe band structure. The transport coefficients (Seebeck coefficient, electrical conductivity, and electron thermal conductivity) are then computed using Boltzmann transport equation (BTE) under the constant relaxation time approximation. Interatomic pair potentials in the Buckingham form are also derived using ab initio effective charges and total energy data. The effective interatomic pair potentials give excellent results on equilibrium lattice parameters and elastic constants for PbTe. The lattice thermal conductivity of PbTe is then calculated using molecular dynamics simulations with the Green-Kubo method. In the end, the figure of merit of PbTe is computed revealing the thermoelectric capability of this material, and the multiscale simulation approach is shown to have the potential to identify novel thermoelectric materials.

Topological phase and thermoelectric properties of bialkali bismuthide compounds (Na,K)2RbBi from first-principles

2021 ◽  
Author(s):  
Shahram Yalameha ◽  
Zahra Nourbakhsh ◽  
Daryoosh Vashaee
Keyword(s):  
Density Functional ◽  
Transport Coefficients ◽  
Relaxation Times ◽  
Surface States ◽  
Topological Phase ◽  
Boltzmann Transport ◽  
Thermoelectric Power Factor ◽  
Practical Applications ◽  
Wide Range ◽  
P Type

Abstract We report the topological phase, thermal, and electrical properties of bialkali bismuthide compounds (Na,K)2RbBi, as yet hypothetical. The topological phase transitions of these compounds under hydrostatic pressure are investigated. The calculated topological surface states and Z2 topological index confirm the nontrivial topological phase. The electronic properties and transport coefficients are obtained using the density functional theory combined with the Boltzmann transport equation. The relaxation times are determined using the deformation potential theory to calculate the electronic thermal and electrical conductivity. The calculated mode Grüneisen parameters are substantial, indicating strong anharmonic acoustic phonons scattering, which results in an exceptionally low lattice thermal conductivity. These compounds also have a favorable thermoelectric power factor leading to a relatively flat p-type figure-of-merit over a broad temperature range. Furthermore, the mechanical properties and phonon band dispersions show that these structures are mechanically and dynamically stable. Therefore, they offer excellent candidates for practical applications over a wide range of temperatures.

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