Phonons and related crystal properties from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …
[PDF][PDF] Ab initio molecular dynamics: Theory and implementation
D Marx, J Hutter - Modern methods and algorithms of quantum …, 2000 - juser.fz-juelich.de
Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
Surface modification engineering enabling 4.6 V single‐crystalline Ni‐rich cathode with superior long‐term cyclability
Aiming for increased nickel and lower cobalt content in layered transition metal oxide
cathodes (NCM) is a feasible strategy for achieving increased energy density and cost …
cathodes (NCM) is a feasible strategy for achieving increased energy density and cost …
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
The self-consistent evaluation of Hubbard parameters using linear-response theory is
crucial for quantitatively predictive calculations based on Hubbard-corrected density …
crucial for quantitatively predictive calculations based on Hubbard-corrected density …
Thermal conductivity of glasses: First-principles theory and applications
Predicting the thermal conductivity of glasses from first principles has hitherto been a very
complex problem. The established Allen-Feldman and Green-Kubo approaches employ …
complex problem. The established Allen-Feldman and Green-Kubo approaches employ …
[HTML][HTML] Ab initio molecular simulations with numeric atom-centered orbitals
We describe a complete set of algorithms for ab initio molecular simulations based on
numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular …
numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular …
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
G Kresse, J Furthmüller - Physical review B, 1996 - APS
We present an efficient scheme for calculating the Kohn-Sham ground state of metallic
systems using pseudopotentials and a plane-wave basis set. In the first part the application …
systems using pseudopotentials and a plane-wave basis set. In the first part the application …
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
G Kresse, J Furthmüller - Computational materials science, 1996 - Elsevier
We present a detailed description and comparison of algorithms for performing ab-initio
quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We …
quantum-mechanical calculations using pseudopotentials and a plane-wave basis set. We …
High-precision sampling for Brillouin-zone integration in metals
M Methfessel, AT Paxton - physical review B, 1989 - APS
We present a sampling method for Brillouin-zone integration in metals which converges
exponentially with the number of sampling points, without the loss of precision of normal …
exponentially with the number of sampling points, without the loss of precision of normal …
Improved tetrahedron method for Brillouin-zone integrations
PE Blöchl, O Jepsen, OK Andersen - Physical Review B, 1994 - APS
Several improvements of the tetrahedron method for Brillouin-zone integrations are
presented.(1) A translational grid of k points and tetrahedra is suggested that renders the …
presented.(1) A translational grid of k points and tetrahedra is suggested that renders the …