ArticleNature communications2023
Towards the ground state of molecules via diffusion Monte Carlo on neural networks.
Article in Nature communications, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Implicitly Restarted Lanczos Enables Chemically Accurate Shallow Neural Quantum States.Precision chemistry · 2026Article
- Solving the Hubbard model with neural quantum states.Nature communications · 2026Article
- Solving the vibrational Schrödinger equation with artificial neural networks.Nature communications · 2026Article
- Interpolating numerically exact many-body wave functions for accelerated molecular dynamics.Nature communications · 2025Article
- Beyond Single-Reference Fixed-Node Approximation inJournal of chemical theory and computation · 2024Article
- Towards a transferable fermionic neural wavefunction for molecules.Nature communications · 2024Article
- Ab initio quantum chemistry with neural-network wavefunctions.Nature reviews. Chemistry · 2023Review
- Ab initio calculation of real solids via neural network ansatz.Nature communications · 2022Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. However, the inaccurate nodal structure hinders the application of DMC for more challenging electronic correlation problems. In this work, we apply the neural-network based trial wavefunction in fixed-node DMC, which allows accurate calculations of a broad range of atomic and molecular systems of different electronic characteristics. Our method is superior in both accuracy and efficiency compared to state-of-the-art neural network methods using variational Monte Carlo (VMC). We also introduce an extrapolation scheme based on the empirical linearity between VMC and DMC energies, and significantly improve our binding energy calculation. Overall, this computational framework provides a benchmark for accurate solutions of correlated electronic wavefunction and also sheds light on the chemical understanding of molecules.
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Registered trials
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