Quantum effects on dislocation motion from ring-polymer molecular dynamics

Probing the limits of metal plasticity with molecular dynamics simulations

(2017) Luis A. Zepeda-Ruiz et al.   NATURE

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Dislocation Structure and Mobility in hcpHe4

(2016) Edgar Josué Landinez Borda et al.   PHYSICAL REVIEW LETTERS

Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

(2015) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear quantum fluctuations in ice Ih

(2015) Pedro Augusto Franco Pinheiro Moreira et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Peierls stress of straight and kinked dislocations and effect of non-glide stresses

(2014) B Barvinschi et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Ideal Shear Strength of a Quantum Crystal

(2014) Edgar Josué Landinez Borda et al.   PHYSICAL REVIEW LETTERS

Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W

(2013) Lisa Ventelon et al.   ACTA MATERIALIA

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory

(2013) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

Giant Plasticity of a Quantum Crystal

(2013) Ariel Haziot et al.   PHYSICAL REVIEW LETTERS

First-principles study on the mobility of screw dislocations in bcc iron

(2012) M. Itakura et al.   ACTA MATERIALIA

Theory and simulations of quantum glass forming liquids

(2012) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS

Structure identification methods for atomistic simulations of crystalline materials

(2012) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Quantum effect on thermally activated glide of dislocations

(2012) Laurent Proville et al.   NATURE MATERIALS

Anomalous Nuclear Quantum Effects in Ice

(2012) B. Pamuk et al.   PHYSICAL REVIEW LETTERS

Quantum fluctuations can promote or inhibit glass formation

(2011) Thomas E. Markland et al.   Nature Physics

Screw dislocation mobility in BCC Metals: a refined potential description for α-Fe

(2011) P.A. Gordon et al.   PHILOSOPHICAL MAGAZINE

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice

(2008) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS

Proton transfer in a polar solvent from ring polymer reaction rate theory

(2008) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS