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cond-mat.mtrl-sci2025
Efficient E(3)-equivariant framework for universal charge density prediction
Xiwen Li, Zaizhou Xin, Hongyu Yu +3
Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Gr…
cond-mat.mtrl-sci2025
General First-Principles Approach to Crystals in Finite Magnetic Fields
Chengye Lü, Yingwei Chen, Yuzhi Wang +5
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and n…