In experimentally realistic situations, quantum systems are never perfectly isolated and the coupling to their environment needs to be taken into account. Often, the effect of the environment can be well approximated by a Markovian master equation. However, solving this master equation for quantum many-body systems becomes exceedingly hard due to the high dimension of the Hilbert space. Here we present an approach to the effective simulation of the dynamics of open quantum many-body systems based on machine-learning techniques. We represent the mixed many-body quantum states with neural networks in the form of restricted Boltzmann machines and derive a variational Monte Carlo algorithm for their time evolution and stationary states. We document the accuracy of the approach with numerical examples for a dissipative spin lattice system.
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http://dx.doi.org/10.1103/PhysRevLett.122.250502 | DOI Listing |
Natl Sci Rev
January 2025
Institute for Advanced Study, Tsinghua University, Beijing 100084, China.
In closed systems, the celebrated Lieb-Schultz-Mattis (LSM) theorem states that a one-dimensional locally interacting half-integer spin chain with translation and spin rotation symmetries cannot have a non-degenerate gapped ground state. However, the applicability of this theorem is diminished when the system interacts with a bath and loses its energy conservation. In this letter, we propose that the LSM theorem can be revived in the entanglement Hamiltonian when the coupling to the bath renders the system short-range correlated.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
BIFOLD─Berlin Institute for the Foundations of Learning and Data, 10587 Berlin, Germany.
While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not a guarantee for robust chemical modeling such as stable molecular dynamics (MD). To go beyond accuracy, we use explainable artificial intelligence (XAI) techniques to develop a general analysis framework for atomic interactions and apply it to the SchNet and PaiNN neural network models. We compare these interactions with a set of fundamental chemical principles to understand how well the models have learned the underlying physicochemical concepts from the data.
View Article and Find Full Text PDFACS Nano
January 2025
Department of Physics and Astronomy, Interdisciplinary Nanoscience Center, Aarhus University, Aarhus C 8000, Denmark.
Superlattices from twisted graphene mono- and bilayer systems give rise to on-demand many-body states such as Mott insulators and unconventional superconductors. These phenomena are ascribed to a combination of flat bands and strong Coulomb interactions. However, a comprehensive understanding is lacking because the low-energy band structure strongly changes when an electric field is applied to vary the electron filling.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Monte S. Angelo, I-80126 Napoli, Italy.
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and powerful approaches to the study of electronic structure, but its application is often hindered by a steep learning curve; hence it is rarely addressed in undergraduate and postgraduate classes. This tutorial is a step toward filling this gap.
View Article and Find Full Text PDFNano Lett
January 2025
Beijing Computational Science Research Center, Beijing 100193, China.
Artificial honeycomb lattices are essential for understanding exotic quantum phenomena arising from the interplay between Dirac physics and electron correlation. This work shows that the top two moiré valence bands in rhombohedral-stacked twisted MoS bilayers (tb-MoS) form a honeycomb lattice with massless Dirac fermions. The hopping and Coulomb interaction parameters are explicitly determined based on large-scale ab initio calculations.
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