Showing physics.comp-phShow all
2 papers · 1 filter
physics.comp-ph2025
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mol…
physics.comp-ph2024
van der Waals Torque in 2D Materials Induced by Interaction between Many-Body Charge Density Fluctuations
Zepu Kou, Yuquan Zhou, Zonghuiyi Jiang +2
Van der Waals torque determines the relative rotational motion between anisotropic objects, being of relevance to low-dimensional systems. Here we demonstrate a substantial torque…