Papers › Symmetry enforced solution of the many-body Schrödinger equation with deep neural network
Symmetry enforced solution of the many-body Schrödinger equation with deep neural network
Zhe Li, Zixiang Lu, Ruichen Li, Xuelan Wen, Xiang Li, Liwei Wang, Ji Chen, Weiluo Ren
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The integration of deep neural networks with the Variational Monte Carlo (VMC) method has marked a significant advancement in solving the Schr\"odinger equation. In this work, we enforce spin symmetry in the neural network-based VMC calculation with modified optimization target. Our method is designed to solve for the ground state and multiple excited states with target spin symmetry at a low computational cost. It predicts accurate energies while maintaining the correct symmetry in strongly correlated systems, even in cases where different spin states are nearly degenerate. Our approach also excels at spin-gap calculations, including the singlet-triplet gap in biradical systems, which is of high interest in photochemistry. Overall, this work establishes a robust framework for efficiently calculating various quantum states with specific spin symmetry in correlated systems, paving the way for novel discoveries in quantum science.
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