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Rigorous Quantum Thermodynamics from Entropic Path Integral Coarse-Graining
Jing Shen, Ziyan Ye, Ming-Zheng Du +5
Nuclear quantum effects (NQEs) remain a major challenge for molecular simulations, as rigorous treatment requires imaginary-time path-integral methods with heavy computational over…
Efficient Simulation of Non-Markovian Path Integrals via Imaginary Time Evolution of an Effective Hamiltonian
Xiaoyu Yang, Limin Liu, Wencheng Zhao +2
Accurately simulating the non-Markovian dynamics of open quantum systems remains a significant challenge. While the recently proposed time-evolving matrix product operator (TEMPO)…
On the role of nuclear quantum effects on the stability of peptides
Jing Shen, Ming-Zheng Du, Dong H. Zhang +2
Nuclear quantum effects (NQEs) arising from the light mass of hydrogen can influence the structure and stability of hydrogen-bonded biomolecules, yet their role in determining pept…
General analytical nuclear force and molecular potential energy surface from full configuration interaction quantum Monte Carlo
Tonghuan Jiang, Wei Fang, Ali Alavi +1
Full configuration interaction quantum Monte Carlo (FCIQMC) is a state-of-the-art stochastic electronic structure method, providing a methodology to compute FCI-level state energie…