3 papers
cond-mat.mtrl-sci2025
Spin non-Collinear Real-Time Time-Dependent Density-Functional Theory and Implementation in the Modern GPU-Accelerated INQ code
Jacopo Simoni, Xavier Andrade, Wuzhang Fang +4
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-depe…
cond-mat.mtrl-sci2025
Relation of Continuous Chirality Measure to Spin and Orbital Polarization, and Chiroptical Properties in Solids
Andrew Grieder, Shihao Tu, Yuan Ping
Chirality introduces intriguing topological, electronic, and spin-optronic properties to molecules and solids. In this work, we provide a quantitative metric for the degree of chir…
cond-mat.mtrl-sci2025
Carrier Localization and Spontaneous Formation of Two-Dimensional Polarization Domain in Halide Perovskites
Andrew Grieder, Marcos Calegari Andrade, Hiroyuki Takenaka +3
Halide perovskites are known for their rich phase diagram and superior performance in diverse optoelectronics applications. The latter property is often attributed to the long elec…