From the 1 of 93 linked papers with an AI index.
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Quantum Momentum Distribution and Quantum Entanglement in the Deep Tunneling Regime
Yantao Wu, Roberto Car
In this paper, we consider the momentum operator of a quantum particle directed along the displacement of two of its neighbors. A modified open-path path integral molecular dynamic…
Influence of point defects on the electronic and topological properties of monolayer WTe
Lukas Muechler, Wei Hu, Chao Yang +2
In some topological insulators, such as graphene and WTe, band inversion originates from chemical bonding and space group symmetry, in contrast to materials such as BiSe$_3…
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics I: Theory, Algorithm, and Performance
Hsin-Yu Ko, Junteng Jia, Biswajit Santra +3
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accu…
Deep neural network for the dielectric response of insulators
Linfeng Zhang, Mohan Chen, Xifan Wu +3
We introduce a deep neural network to model in a symmetry preserving way the environmental dependence of the centers of the electronic charge. The model learns from ab-initio densi…
Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics
Hsin-Yu Ko, Linfeng Zhang, Biswajit Santra +4
A comprehensive microscopic understanding of ambient liquid water is a major challenge for simulations as it simultaneously requires an accurate quantum mechanical de…
Determination of the Critical Manifold Tangent Space and Curvature with Monte Carlo Renormalization Group
Yantao Wu, Roberto Car
We show that the critical manifold of a statistical mechanical system in the vicinity of a critical point is locally accessible through correlation functions at that point. A pract…