arXiv subjects

Chuhao Li

Publications and source records attributed to Chuhao Li.

3 recordsLinked to original sources

arXiv2025

A finite-element Delta-Sternheimer approach for computing accurate all-electron RPA correlation energies of polyatomic molecules

Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for atoms and diatomic molecules, we present a finite-element (FE) Delta Sternheimer approach for numerically accurate random phase approximation (RPA) calculations applicable to general molecules. This approach seamlessly integrates atomic orbital basis sets with FE grids, enabling an arbitrary precision representation of first order wavefunctions. As a result, the density response function and RPA correlation energies can be computed with fully controlled numerical precision. The Delta Sternheimer approach thus provides direct access to RPA correlation energies at the CBS limit, eliminating reliance on conventional extrapolation schemes. We apply this approach to two problems: The energy hierarchy of 20 water-dimer configurations and the atomization energies of 50 molecules from the G2 set. For the water dimer, we examine the basis set dependence of the isomer energy ordering. For the G2 set, we investigate the residual numerical uncertainty in the conventional extrapolated CBS limit, both with and without correction for basis-set superposition error (BSSE).

cond-mat.mtrl-sci↗

arXiv2023

Relevant long-range interaction of the entanglement Hamiltonian emerges from a short-range gapped system

Beyond the Li-Haldane-Poilblanc conjecture, we find the entanglement Hamiltonian (EH) is actually not closely similar to the original Hamiltonian on the virtual edge. Unexpectedly, the EH has some relevant long-range interacting terms which hugely affect the physics. Without loss of generality, we study a spin-1/2 Heisenberg bilayer to obtain the entanglement information between the two layers through our newly developed quantum Monte Carlo scheme, which can simulate large-scale EH. Although the entanglement spectrum carrying the Goldstone mode seems like a Heisenberg model on a single layer, which is consistent with Li-Haldane-Poilblanc conjecture, we demonstrate that there actually exists a finite-temperature phase transition of the EH. The results violate the Mermin-Wagner theorem, which means there should be relevant long-range terms in the EH. It reveals that the Li-Haldane-Poilblanc conjecture ignores necessary corrections for the EH which may lead totally different physics.

cond-mat.str-el↗

arXiv2022

Network-Initialized Monte Carlo Based on Generative Neural Networks

We design generative neural networks that generate Monte Carlo configurations with complete absence of autocorrelation from which only short Markov chains are needed before making measurements for physical observables, irrespective of the system locating at the classical critical point, fermionic Mott insulator, Dirac semimetal, or quantum critical point. We further propose a network-initialized Monte Carlo scheme based on such neural networks, which provides independent samplings and can accelerate the Monte Carlo simulations by significantly reducing the thermalization process. We demonstrate the performance of our approach on the two-dimensional Ising and fermion Hubbard models, and expect it can systematically speed up the Monte Carlo simulations especially for the very challenging many-electron problems.

cond-mat.str-el↗