4 papers
Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes
Hung T. Vuong, Ankit Mahajan, John L. Weber +3
In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems.…
Field-Theoretic Simulation of Dean-Kawasaki Dynamics for Interacting Particles
Jaehyeok Jin, Chen Liu, David R. Reichman
The formulation of a fluctuating hydrodynamic theory for interacting particles is a crucial step in the theoretical description of liquids. The microscopic mappings proposed decade…
Theory of interaction-induced charge order in CrSBr
Zhi-Hao Cui, Andrew J. Millis, David R. Reichman
CrSBr is a layered van der Waals insulator with a quasi one-dimensional electronic structure and in-plane ferromagnetic order. Recent experimental work on Li-doped CrSBr reveals qu…
Scalable Training of Neural Network Potentials for Complex Interfaces Through Data Augmentation
In Won Yeu, Annika Stuke, Jon L. pez-Zorrilla +5
Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials…