DFT-FE–A massively parallel adaptive finite-element code for large-scale density functional theory calculations
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for
large-scale ab-initio calculations (reaching∼ 100, 000 electrons) using Kohn–Sham density …
large-scale ab-initio calculations (reaching∼ 100, 000 electrons) using Kohn–Sham density …
[PDF][PDF] ExaDG: High-order discontinuous Galerkin for the exa-scale
This text presents contributions to efficient high-order finite element solvers in the context of
the project ExaDG, part of the DFG priority program 1648 Software for Exascale Computing …
the project ExaDG, part of the DFG priority program 1648 Software for Exascale Computing …
[HTML][HTML] On the construction of an efficient finite-element solver for phase-field simulations of many-particle solid-state-sintering processes
We present an efficient solver for the simulation of many-particle solid-state-sintering
processes. The microstructure evolution is described by a system of equations consisting of …
processes. The microstructure evolution is described by a system of equations consisting of …
Algorithms and data structures for matrix-free finite element operators with MPI-parallel sparse multi-vectors
D Davydov, M Kronbichler - ACM Transactions on Parallel Computing …, 2020 - dl.acm.org
Traditional solution approaches for problems in quantum mechanics scale as O (M 3), where
M is the number of electrons. Various methods have been proposed to address this issue …
M is the number of electrons. Various methods have been proposed to address this issue …
NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations
A real-space non-periodic computational framework is developed for Kohn-Sham density
functional theory (DFT). The electronic structure calculation framework is based on the finite …
functional theory (DFT). The electronic structure calculation framework is based on the finite …
Impact of Ag and AU Substitution on the Structural Stability, Optical, and Photovoltaic Efficiency of Csincl3 Perovskite for Solar Cell Applications: A First-Principles …
MZ Abbasi, M Kaleem, M Tanzeel, A Nasir, ST Jan… - papers.ssrn.com
The influence of Ag and Au doping on the structural, electronic, and optoelectronic
properties of CsInCl3 perovskite was explored using first-principles Density Functional …
properties of CsInCl3 perovskite was explored using first-principles Density Functional …
Large Scale Electronic Structure Studies on the Energetics of Dislocations in Al-Mg Materials System and Its Connection to Mesoscale Models
S Das - 2019 - deepblue.lib.umich.edu
Computational modeling of dislocation behavior is vital for designing new lightweight
metallic alloys. However, extraordinary challenges are posed by the multiscale physics …
metallic alloys. However, extraordinary challenges are posed by the multiscale physics …
Cutoff-Based Modeling of Coulomb Interactions for Atomistic-to-Continuum Multiscale Methods
Atomic interactions in a large class of functional materials, essentially—all dielectrics,
polarizable solids and ionic solids, involve long-range Coulomb interactions. Yet atomistic-to …
polarizable solids and ionic solids, involve long-range Coulomb interactions. Yet atomistic-to …