arXiv subjects

Kehan Cai

Publications and source records attributed to Kehan Cai.

6 recordsLinked to original sources

arXiv2026

fix pimd/langevin: An Efficient Implementation of Path Integral Molecular Dynamics in LAMMPS

Path integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the "beads" of this extended classical system using molecular dynamics, is widely used to capture nuclear quantum effects (NQEs) in molecular simulations. Accurate PIMD calculations typically require a large number of beads and are therefore computationally demanding. While software packages such as i-PI offer comprehensive PIMD functionality, the high efficiency of simulations driven by machine learning interatomic potentials, such as Deep Potential (DP), calls for more efficient PIMD implementations that fully exploit modern massively parallel supercomputers. Here we present fix pimd/langevin, an efficient PIMD implementation in LAMMPS that supports commonly used features and leverages the Message Passing Interface architecture of LAMMPS to achieve high computational efficiency. We demonstrate the usage and validate the correctness of our code using liquid water as a representative example, and provide a comprehensive overview of the supported features. Then we discuss several important technical aspects of the implementation. Using DP simulations of water as a benchmark, we show that our implementation achieves several-fold acceleration compared to i-PI. Finally, we report strong and weak scaling results that demonstrate the favorable parallel performance of our code.

physics.chem-ph↗

arXiv2025

Intrinsic structure of relaxor ferroelectrics from first principles

We develop FIRE-Swap, a first-principles framework for sampling intrinsic compositional structures in complex perovskites with machine-learning interatomic potentials (MLIPs). Using both dedicated and universal MLIPs, we study the relaxor lead magnesium niobate (PMN) and the solid solutions lead zirconate titanate (PZT) and lead strontium titanate (PST). Across MLIP models and exchange-correlation approximations, FIRE-Swap robustly predicts a rock-salt-like chemical order in PMN, which is absent in PZT and PST with the same mixing ratio, consistent with experiments. We further identify in PMN a distinct Nb-cluster morphology. Interconnected, non-coarsened polar nanoregions are found within Nb clusters, providing a mesoscale basis for understanding relaxor ferroelectricity.

cond-mat.mtrl-sci↗

arXiv2025

Simulations of dielectric permittivity of water by Machine Learned Potentials with long-range Coulombic interactions

The dielectric permittivity of liquid water is a fundamental property that underlies its distinctive behaviors in numerious physical, biological, and chemical processes. Within a machine learning framework, we present a unified approach to compute the dielectric permittivity of water, systematically incorporating various electric boundary conditions. Our method employs a long-range-inclusive deep potential trained on data from hybrid density functional theory calculations. Dielectric response is evaluated using an auxiliary deep neural network that predicts the centers of maximally localized Wannier functions. We investigate three types of electric boundary conditions--metallic, insulating, and Kirkwood-Frohlich--to assess their influence on correlated dipole fluctuations and dielectric relaxation dynamics. In particular, we demonstrate a consistent methodology for computing the Kirkwood correlation factor, correlation length, and dielectric permittivity under each boundary condition, where long-range electrostatics play a critical role. This work establishes a robust and generalizable machine-learning framework for modeling the dielectric properties of polar liquids under diverse electrostatic environments.

cond-mat.soft↗

arXiv2021

Band Engineering of Dirac Semimetals using Charge Density Waves

New developments in the field of topological matter are often driven by materials discovery, including novel topological insulators, Dirac semimetals and Weyl semimetals. In the last few years, large efforts have been performed to classify all known inorganic materials with respect to their topology. Unfortunately, a large number of topological materials suffer from non-ideal band structures. For example, topological bands are frequently convoluted with trivial ones, and band structure features of interest can appear far below the Fermi level. This leaves just a handful of materials that are intensively studied. Finding strategies to design new topological materials is a solution. Here we introduce a new mechanism that is based on charge density waves and non-symmorphic symmetry to design an idealized Dirac semimetal. We then show experimentally that the antiferromagnetic compound GdSb$_{0.46}$Te$_{1.48}$ is a nearly ideal Dirac semimetal based on the proposed mechanism, meaning that most interfering bands at the Fermi level are suppressed. Its highly unusual transport behavior points to a thus far unknown regime, in which Dirac carriers with Fermi energy very close to the node seem to gradually localize in the presence of lattice and magnetic disorder.

cond-mat.mtrl-sci↗

arXiv2020

Correlating Structural, Electronic, and Magnetic Properties of Epitaxial VSe2 Thin Films

The electronic and magnetic properties of transition metal dichalcogenides are known to be extremely sensitive to their structure. In this paper we study the effect of structure on the electronic and magnetic properties of mono- and bilayer $VSe_2$ films grown using molecular beam epitaxy. $VSe_2$ has recently attracted much attention due to reports of emergent ferromagnetism in the 2D limit. To understand this important compound, high quality 1T and distorted 1T films were grown at temperatures of 200 $^\text{o}$C and 450 $^\text{o}$C respectively and studied using 4K Scanning Tunneling Microscopy/Spectroscopy. The measured density of states and the charge density wave (CDW) patterns were compared to band structure and phonon dispersion calculations. Films in the 1T phase reveal different CDW patterns in the first layer compared to the second. Interestingly, we find the second layer of the 1T-film shows a CDW pattern with 4a $\times$ 4a periodicity which is the 2D version of the bulk CDW observed in this compound. Our phonon dispersion calculations confirm the presence of a soft phonon at the correct wavevector that leads to this CDW. In contrast, the first layer of distorted 1T phase films shows a strong stripe feature with varying periodicities, while the second layer displays no observable CDW pattern. Finally, we find that the monolayer 1T $VSe_2$ film is weakly ferromagnetic, with ~ $3.5 μ_B$ per unit similar to previous reports.

cond-mat.mtrl-sci↗

arXiv2018

Structures and Physical Properties of CsV$_2$Se$_{2-x}$O and V$_2$Se$_2$O

By using solid-state reactions, we successfully synthesize new oxyselenides CsV$_2$Se$_{2-x}$O (x = 0, 0.5). These compounds containing V$_2$O planar layers with a square lattice crystallize in the CeCr$_2$Si$_2$C structure with the space group of $P4/mmm$. Another new compound V$_2$Se$_2$O which crystallizes in space group $I4/mmm$ is fabricated by topochemical deintercalation of cesium from CsV$_2$Se$_2$O powder with iodine in tetrahydrofuran(THF). Resistivity measurements show a semiconducting behavior for CsV$_2$Se$_2$O, while a metallic behavior for CsV$_2$Se$_{1.5}$O, and an insulating feature for V$_2$Se$_2$O. A charge- or spin-density wave-like anomaly has been observed at 168 K for CsV$_2$Se$_2$O and 150 K for CsV$_2$Se$_{1.5}$O, respectively. And these anomalies are also confirmed by the magnetic susceptibility measurements. The resistivity in V$_2$Se$_2$O exhibits an anomalous log(1/$T$) temperature dependence, which is similar to the case in parent phase or very underdoped cuprates indicating the involvement of strong correlation. Magnetic susceptibility measurements show that the magnetic moment per V-site in V$_2$Se$_2$O is much larger than that of CsV$_2$Se$_{2-x}$O, which again suggests the correlation induced localization effect in the former.

cond-mat.mtrl-sci↗