Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even when the distortion is only a slight perturbation (e.g. Jahn-Teller like distortions). Here we introduce a flexible and generalizable parametric relaxation scheme, and implement it in the all-electron code FHI-aims. This approach utilizes parametric constraints to maintain symmetry at any level. After demonstrating the method's ability to relax metastable structures, we highlight its adaptability and performance over a test set of 359 materials, across thirteen lattice prototypes. Finally we show how these constraints can reduce the number of steps needed to relax local lattice distortions by an order of magnitude. The flexibility of these constraints enables a significant acceleration of the high-throughput searches for novel materials for numerous applications.
Application of batch learning for boosting high-throughput ab initio success rates and reducing computational effort required using data-driven processes
Electron-phonon-averaged approximation for first-principles computations of electron relaxation times and transport properties in semiconductor materials
Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with high computational cost while semi-empirical models such as the Slack equation are less accurate. In this work, we examined the theoretical background of the commonly-used computational models for high-throughput thermal conductivity prediction and proposed an efficient and accurate method based on an approximation for three-phonon scattering strength. This q…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and establish an electrical descriptor (\c{hi}) characterized by the carrier effective masses based on the simple rigid band approximation. The descriptor (\c{hi}) can be used to reasonably represent the maximum power factor without solving the electron Boltzmann transport equation. Additionally, the Grüneisen parameter (γ), a descriptor of the lattice anharmonici…
Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials
Maximizing the magnetic anisotropy of Dy complexes by fine tuning organic ligands: A systematic multireference high-throughput exploration of over 30k molecules
School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland（都柏林三一学院物理学院、AMBER和CRANN研究所）
We present an automated procedure for computing stacking fault energies in random alloys from large-scale simulations using moment tensor potentials (MTPs) with the accuracy of density functional theory (DFT). To that end, we develop an algorithm for training MTPs on random alloys. In the first step, our algorithm constructs a set of ~10000 or more training candidate configurations with 50-100 atoms that are representative for the atomic neighborhoods occurring in the large-scale simulation. In the second step, we use active learning to reduce this set to ~100 most distinct configurations - fo…
A Catalogue of Topological Moiré Bands in Twisted Semiconductors
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所与凝聚态物理北京国家实验室）；University of Chinese Academy of Sciences（中国科学院大学）；Condensed Matter Physics Data Center of Chinese Academy of Sciences（中国科学院凝聚态物理数据中心）
We theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends on the wave vector raised to the power of two, four, and six. The thermoelectric transport coefficients such as the Seebeck coefficient, electrical conductivity, and thermal conductivity are calculated within the linearized Boltzmann transport theory combined with the relaxation time approximation. We consider various effects such as band gaps, dimensionalit…
