相关论文: Automated high-throughput Wannierisation
We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based…
Maximally localized Wannier functions are the key tool for a variety of physical applications of Bloch states. Here we develop a simple and exact procedure to construct maximally localized Wannier functions for one dimensional periodic…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
The increased availability of computing time, in recent years, allows for systematic high-throughput studies of material classes with the purpose of both screening for materials with remarkable properties and understanding how structural…
A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be used across all materials classes, while also managing…
High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…
Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…
We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…
Droplet-based microfluidic devices have substantial promise as cost-effective alternatives to current assessment tools in biological research. Moreover, machine learning models that leverage tabular data, including input design parameters…
Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…
Position scaling-eigenfunctions are generated by transforming compactly supported orthonormal scaling functions and utilized for faster alternatives to maximally localized Wannier functions (MLWFs). The position scaling-eigenfunctions are…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
Microfluidic devices have emerged as powerful tools in various laboratory applications, but the complexity of their design limits accessibility for many practitioners. While progress has been made in microfluidic design automation (MFDA), a…
We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane wave method (FLAPW), suitable for bulk, film and one-dimensional geometries. The details of the implementation, as…
Mesh-free methods have significant potential for simulations of flows in complex geometries, with the difficulties of domain discretisation greatly reduced. However, many mesh-free methods are limited to low order accuracy. In order to…
A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…
Fast Ewald summation efficiently evaluates Coulomb interactions and is widely used in molecular dynamics simulations. It is based on a split into a short-range and a long-range part, where evaluation of the latter is accelerated using the…