Computational Materials Science X

By P. Ruggerone, V. Fiorentini, F. Meloni. 2002

868 citations recorded by the source corpus.

View Paper: https://www.semanticscholar.org/paper/74e797c5a02383f310dd24b1bba6c07aadb36f86

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Citations in the corpus

Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene (2010, methodology): “The first-principles Density Functional Theory (DFT) calculations were performed with a plane-wave basis-set using theab initio simulation package, VASP [30, 31].”
Multicenter approach to the exchange-correlation interactions in ab initio tight-binding methods (2004, methodology): “This idea has prompted the development of first-principles tight-binding molecular dynamics (TBMD) methods [1, 5, 6, 10], whose main characteristics are: (1) a real-space technique (i.”
A Performance and Cost Assessment of Machine Learning Interatomic Potentials. (2019, background): “Mean absolute errors in (a) predicted energies (b) predicted forces for all four ML-IAPs as well as traditional IAPs (EAM[75, 76], MEAM[77–79], Tersoff[80, 81]).”
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models (2019, methodology): “To perform DP-GEN, we used LAMMPS for exploration, VASP 5.4.4 for labeling, and DeePMD-kit for training.”
Computational investigation of half-Heusler compounds for spintronics applications (2016, methodology): “We perform all calculations using density-functional theory (DFT) as implemented in the Vienna Ab-initio Simulation Package (VASP) [28] with a plane wave basis set and projector-augmented wave (PAW) potentials [29].”
THE LI INTERCALATION POTENTIAL OF LIMPO4 AND LIMSIO4 OLIVINES WITH M = FE, MN, CO, NI (2004, methodology): “We calculated the total energies with GGA (PBE) [21] and GGA + U, with the projector-augmented wave (PAW) method [22] as implemented in the Vienna Ab-initio Simulation Package (VASP) [23,24].”
Dirac Line Nodes in Inversion-Symmetric Crystals. (2015, background): “This void can host extrinsic atoms such as N [18], Li [19, 20], Pd [21–25], Rh, Ru [25], Zn, Ni, Cd [21], Cu [20, 26], Fe, Ti [27], Ag [28], La, Ce [29], as well as many other transition–metal atoms [30].”
Lattice dynamics of anharmonic solids from first principles (2011, background): “[12] experimental dispersion relations for the group IV metals have in general been reproduced, though substantial error has been reported for a determination of transition temperatures between different phases [13].”
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance (2020, background): “Many of the major materials databases are planning to implement the OPTiMaDe interface like AFLOW [19], the Crystallography Open Database [20], the High-Throughput Toolkit (httk.openmaterialsdb.se), Materials Cloud [17], Materials Project [21], Nomad (nomad-repository.eu), OQMD [22], and AiiDA (aiid”
Type-II Weyl semimetals (2015, methodology): “Band structure calculations (both with and without spin-orbit coupling (SOC)) were performed in VASP [42]”
Observation of Fermi arc and its connection with bulk states in the candidate type-II Weyl semimetal WTe2 (2016, methodology): “The electronic structure calculations are performed by using the projector augment wave (PAW) method[40, 41] as implemented in the Vienna ab initio simulation package (VASP)[42, 43].”