Volume 33, Issue 7

April 2018

Focus Issue: Advanced Atomistic Algorithms in Materials Science

9 articles in this issue

Introduction
Enrique Martinez
Danny Perez
Steven Kenny
Advanced Atomistic Algorithms in Materials Science 01 April 2018 Pages: 773 - 776
Orbital-free density functional theory for materials research
William C. Witt
Beatriz G. del Rio
Emily A. Carter
Review 01 April 2018 Pages: 777 - 795
Coupled quantum mechanics/molecular mechanics modeling of metallic materials: Theory and applications
Xu Zhang
Gang Lu
Review 01 April 2018 Pages: 796 - 812
Long-time molecular dynamics simulations on massively parallel platforms: A comparison of parallel replica dynamics and parallel trajectory splicing
Danny Perez
Rao Huang
Arthur F. Voter
Article 01 April 2018 Pages: 813 - 822
Speculation and replication in temperature accelerated dynamics
Richard J. Zamora
Danny Perez
Arthur F. Voter
Article 01 April 2018 Pages: 823 - 834
Accelerating rare events and building kinetic Monte Carlo models using temperature programmed molecular dynamics
Abhijit Chatterjee
Review 01 April 2018 Pages: 835 - 846
Growth of silver on zinc oxide via lattice and off-lattice adaptive kinetic Monte Carlo
Adam L. Lloyd
Roger Smith
Steven D. Kenny
Article Open access 01 April 2018 Pages: 847 - 856
PyCAC: The concurrent atomistic-continuum simulation environment
Shuozhi Xu
Thomas G. Payne
David L. McDowell
Article 01 April 2018 Pages: 857 - 871
Erratum to: Toward multiscale modeling of thin-film growth processes using SLKMC
Shree Ram Acharya
Talat S. Rahman
Erratum 01 April 2018 Pages: 872 - 872

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