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Data-Driven Prediction of Complex Crystal Structures of Dense Lithium
Xiaoyang Wang, Zhenyu Wang, Pengyue Gao +6
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense…
A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction
Xuecheng Shao, Jian Lv, Peng Liu +5
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization…
Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels
Qiang Xu, Jian Lv, Yanchao Wang +1
Despite a large number of nonlocal kinetic energy density functionals (KEDFs) available for large-scale calculations, most of those nonlocal KEDFs designed for the extended systems…
Accelerating CALYPSO Structure Prediction by Data-driven Learning of Potential Energy Surface
Qunchao Tong, Lantian Xue, Jian Lv +2
Ab initio structure prediction methods have been nowadays widely used as powerful tools for structure searches and material discovery. However, they are generally restricted to sma…
Construction of crystal structure prototype database: methods and applications
Chuanxun Su, Jian Lv, Quan Li +4
Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. Thi…
Diamondoid Structure of Polymeric Nitrogen at High Pressures
Xiaoli Wang, Yanchao Wang, Maosheng Miao +6
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functiona…
CALYPSO: a method for crystal structure prediction
Yanchao Wang, Jian Lv, Li Zhu +1
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materi…
Crystal Structure Prediction via Particle Swarm Optimization
Yanchao Wang, Jian Lv, Li Zhu +1
We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO techniqu…