ArticleNature communications2023
Electronic excited states in deep variational Monte Carlo.
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 7 papers.
What it found
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Who cites it
7 citing papers in PubMed.
- Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations.Journal of chemical theory and computation · 2026Article
- Computing Excited States of Molecules Using Normalizing Flows.Journal of chemical theory and computation · 2025Article
- An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes.Journal of chemical theory and computation · 2024Article
- Neural network variational Monte Carlo for positronic chemistry.Nature communications · 2024Article
- Towards a transferable fermionic neural wavefunction for molecules.Nature communications · 2024Article
- Ab initio quantum chemistry with neural-network wavefunctions.Nature reviews. Chemistry · 2023Review
- Towards the ground state of molecules via diffusion Monte Carlo on neural networks.Nature communications · 2023Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
Obtaining accurate ground and low-lying excited states of electronic systems is crucial in a multitude of important applications. One ab initio method for solving the Schrödinger equation that scales favorably for large systems is variational quantum Monte Carlo (QMC). The recently introduced deep QMC approach uses ansatzes represented by deep neural networks and generates nearly exact ground-state solutions for molecules containing up to a few dozen electrons, with the potential to scale to much larger systems where other highly accurate methods are not feasible. In this paper, we extend one such ansatz (PauliNet) to compute electronic excited states. We demonstrate our method on various small atoms and molecules and consistently achieve high accuracy for low-lying states. To highlight the method's potential, we compute the first excited state of the much larger benzene molecule, as well as the conical intersection of ethylene, with PauliNet matching results of more expensive high-level methods.
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Registered trials
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