16 citations · 36 across the 9 of their papers we have counts for
7 papers · 1 filter
Linear-Scaling Quantum Transport from Machine-Learning Density Functional Theory Hamiltonians
Bang Liu, Yang Zhong, Zhi-Xin Guo +2
Quantum transport simulations that combine density functional theory (DFT) with the nonequilibrium Green's function formalism (DFT-NEGF) are important to modern technology, yet the…
First-Principles Electronic Structure Calculation of Crystals in Laboratory Magnetic Fields
Sichao Wang, Chengye Lü, Xingao Gong +2
External magnetic fields can qualitatively reshape the electronic structure of crystals, underpinning quantum Hall physics, Landau-level spectra and field-induced topological phase…
Machine learning Hamiltonian enables scalable and accurate defect calculations: The case of oxygen vacancies in amorphous SiO
Zhenxing Dai, Zhong Yang, Mingjue Ni +4
Point defects critically influence the properties of materials and devices, yet density functional theory (DFT) remains computationally demanding for defect supercell calculations.…
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…
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…
Intrinsic breakdown strength: theoretical derivation and first-principles calculations
Shixu Liu, Hongjun Xiang, Xin-Gao Gong +1
Intrinsic breakdown strength (F_bd), as the theoretical upper limit of electric field strength that a material can sustain, plays important roles in determining dielectric and safe…
A New Multiferroic State with Large Electric Polarization in Tensile Strained TbMnO3
Yusheng Hou, Jihui Yang, Xingao Gong +1
By performing first-principles calculations, we systematically explore the effect of epitaxial strain on the structure and properties of multiferroic TbMnO3. We show that, although…