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Keyword: silicon crystals ×Clear all

2 claims from 1 paper

1. Materials Science › Machine Learning in Materials Science

   Transformer-Based Neural-Network Quantum State Method for Electronic Band Structures of Real Solids

   Fu, Wu, Shang and Yang · Journal of Chemical Theory and Computation · 2024

   The authors propose QiankunNet-Solid, a Transformer-based neural network method with periodic boundary conditions for ab initio calculations on real solids, tested on model periodic systems and silicon.

   Unchecked2 claims
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   1. Unchecked“The accuracy of this method is demonstrated in one-, two-, and three-dimensional periodic systems, with results comparable to those of full configuration interaction and coupled-cluster method, even in the strongly correlated regime.”
   2. UncheckedThe authors report computing the band structures and density of states of crystalline silicon with their neural-network quantum state method.“Furthermore, we compute the band structures and density of states for silicon crystal.”