Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

The numerical atomic orbital (NAO) basis sets offer a computationally efficient option for
electronic structure calculations, as they require fewer basis functions compared with other …

We propose a systematic analysis method for identifying essential parameters in various
linear and nonlinear response tensors without which they vanish. By using the Keldysh …

The modification of the electronic band structure is of critical importance for thermoelectric
materials whose heat to electricity power generation is related to carrier effective mass and …

Here we describe an efficient numerical implementation of the Bethe-Salpeter equation to
obtain the excitonic spectrum of semiconductors. This is done on the electronic structure …

Symmetry plays a central role in conventional and topological phases of matter, making the
ability to optically drive symmetry changes a critical step in develo** future technologies …

Proton–electron-coupled reactions, specifically proton-coupled electron transfer (PCET), in
biological and chemical processes have been extensively investigated for use in a wide …

Exchange coupling between localized spins and band or topological states accounts for
giant magnetotransport and magneto-optical effects as well as determines spin-spin …

We present PYATB, a Python package designed for computing band structures and related
properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is …

Microscopic biological systems operate far from equilibrium, are subject to strong
fluctuations, and are composed of many coupled components with interactions varying in …