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您的检索式：作者名="Jason M.Munro"
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| 1 | Implementation of distortion symmetry for the nudged elastic band method with DiSPy显示文摘The nudged elastic band(NEB)method is a commonly used approach for the calculation of minimum energy pathways of kinetic processes.However,the final paths obtained rely heavily on the nature of the initially chosen path.This often necessitates running multiple calculations with differing starting points in order to obtain accurate results.Recently,it has been shown that the NEB algorithm can only conserve or raise the distortion symmetry exhibited by an initial pathway.Using this knowledge,symmetryadapted perturbations can be generated and used as a tool to systematically lower the initial path symmetry,enabling the exploration of other low-energy pathways that may exist.Here,the group and representation theory details behind this process are presented and implemented in a standalone piece of software(DiSPy).The method is then demonstrated by applying it to the calculation of ferroelectric switching pathways in LiNbO_(3).Previously reported pathways are more easily obtained,with new paths also being found which involve a higher degree of atomic coordination. | Jason M.Munro Vincent S.Liu Venkatraman Gopalan Ismaila Dabo | 2019 | npj Computational Materials2019，，1： | 1 |
| 2 | An improved symmetry-based approach to reciprocal space path selection in band structure calculations显示文摘Band structures for electrons,phonons,and other quasiparticles are often an important aspect of describing the physical properties of periodic solids.Most commonly,energy bands are computed along a one-dimensional path of high-symmetry points and line segments in reciprocal space(the“k-path”),which are assumed to pass through important features of the dispersion landscape.However,existing methods for choosing this path rely on tabulated lists of high-symmetry points and line segments in the first Brillouin zone,determined using different symmetry criteria and unit cell conventions.Here we present a new“on-the-fly”symmetry-based approach to obtaining paths in reciprocal space that attempts to address the previous limitations of these conventions.Given a unit cell of a magnetic or nonmagnetic periodic solid,the site symmetry groups of points and line segments in the irreducible Brillouin zone are obtained from the total space group.The elements in these groups are used alongside general and maximally inclusive high-symmetry criteria to choose segments for the final k-path.A smooth path connecting each segment is obtained using graph theory.This new framework not only allows for increased flexibility and user convenience but also identifies notable overlooked features in certain electronic band structures.In addition,a more intelligent and efficient method for analyzing magnetic materials is also enabled through proper accommodation of magnetic symmetry. | Jason M.Munro Katherine Latimer Matthew K.Horton Shyam Dwaraknath Kristin A.Persson | 2020 | npj Computational Materials2020，，1： | 0 |
| 3 | A flexible and scalable scheme for mixing computed formation energies from different levels of theory显示文摘Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory(DFT),which now contain millions of calculations at the generalized gradient approximation(GGA)level of theory.It is now feasible to carry out high-throughput calculations using more accurate methods,such as meta-GGA DFT;however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing(GGA)calculations.Instead,we propose here a general procedure by which higher-fidelity,low-coverage calculations(e.g.,meta-GGA calculations for selected chemical systems)can be combined with lower-fidelity,high-coverage calculations(e.g.,an existing database of GGA calculations)in a robust and scalable manner.We then use legacy PBE(+U)GGA calculations and new r2SCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions,and discuss practical considerations for its implementation. | Ryan S.Kingsbury Andrew S.Rosen Ayush S.Gupta Jason M.Munro Shyue Ping Ong Anubhav Jain Shyam Dwaraknath Matthew K.Horton Kristin A.Persson | 2022 | npj Computational Materials2022，，1： | 0 |
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