most citedEnhancing crystal structure prediction by combining computational and experimental data via graph networks

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physics.atom-ph2023★ 2 cited

Calculate electronic excited states using neural networks with effective core potential

JinDe Liu, Chenglong Qin, Xi He +1

The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schrödinger equation. The Quantum Monte Carl…