DMRG
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Related Articles from SNS
Pauli propagation enables fast classical simulation of strongly correlated quantum systems
Announce Type: replace-cross Abstract: Ground state energy estimation for strongly correlated quantum systems remains a central challenge in computational physics and chemistry. While tensor network methods like DMRG provide efficient solutions for one-dimensional systems, higher-dimensional problems remain difficult. Here we present a variational double bracket flow (vDBF) algorithm that leverages Pauli Propagation, a technique originally developed for classical simulation of quantum...
Accurate, full-dimensional computations of thousands of complex vibrational eigenstates with tree tensor network states
arXiv:2605.00998v2 Announce Type: replace Abstract: Tree tensor network states (TTNSs) combined with the density matrix renormalization group (DMRG) are emerging as powerful tools for vibrational and vibronic structure simulations in molecules with strong coupling and fluxionality. In this Perspective, we discuss how TTNS methods enable accurate, full-dimensional computations of thousands of eigenstates for molecular systems ranging from quartic-force-field benchmarks to molecules with...
RLEASE: Reinforcement Learning Efficient Active Space Engine
arXiv:2606.07879v1 Announce Type: new Abstract: Selecting the active space for multireference electronic-structure calculations is a long-standing bottleneck that often requires expert chemical intuition and costly trial-and-error. We introduce RLEASE (Reinforcement Learning Efficient Active Space Engine), a low-cost method for automatic, geometry-dependent active-space selection. A neural network predicts per-orbital diagnostic scores ($\hat{s}_{1}$) from inexpensive Hartree-Fock orbital...