Markus Eisenbach Contact eisenbachm@ornl.gov | 865.241.1342 All Publications Electron spin mediated distortion in metallic systems... Predicting the Phase Stability of Multicomponent High-Entropy Compounds... Equilibrium solute segregation to matrix-θ′ precipitate interfaces in Al-Cu alloys from first principles... Machine-learning-assisted insight into spin ice Dy2Ti2O7 Robust data-driven approach for predicting the configurational energy of high entropy alloys... Locally self-consistent embedding approach for disordered electronic systems... Dislocation core structures and Peierls stresses of the high-entropy alloy NiCoFeCrMn and its subsystems... First-principles study of order-disorder transitions in multicomponent solid-solution alloys... Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn solid solution alloy... Transition from the twinning induced plasticity to the γ-ε transformation induced plasticity in a high manganese steel... Histogram-free multicanonical Monte Carlo sampling to calculate the density of states... Error controlling of the combined Cluster-Expansion and Wang–Landau Monte-Carlo method and its application to FeCo... Combined molecular and spin dynamics simulation of bcc iron with lattice vacancies... Real-Space Multiple-Scattering Theory and Its Applications at Exascale... Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme... A New Scaling Approach for the Mesoscale Simulation of Magnetic Domain Structures using Monte Carlo Simulations... Acceleration of the Particle Swarm Optimization for Peierls-Nabarro modeling of dislocations in conventional and high-entropy... A histogram-free multicanonical Monte Carlo algorithm for the construction of analytical density of states... Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects... GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code for First Principles Calculation of the Ground State ... Deciphering chemical order/disorder and material properties at the single-atom level... Collective dynamics in atomistic models with coupled translational and spin degrees of freedom... Large Scale Calculations for Material Sciences using Accelerators to improve Time to Solution and Energy to Solution... A full-potential approach to the relativistic single-site Green’s function... GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code for First Principles Calculation of the Ground State ... Pagination First page « First Previous page ‹‹ Page 1 Current page 2 Page 3 … Next page ›› Last page Last » Key Links ORCID Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences Science Engagement Section Advanced Computing for Chemistry and Materials Group