Unravelling the Potential of Density Functional Theory through Integrated Computational Environments: Recent Applications of the Vienna Ab Initio Simulation Package in the MedeA® Software

Abstract

The development of density functional theory and the tremendous increase of compute power in recent decades have created a framework for the incredible success of modern computational materials engineering (CME). CME has been widely adopted in the academic world and is now established as a standard tool for industrial applications. As theory and compute resources have developed, highly efficient computer codes to solve the basic equations have been implemented and successively integrated into comprehensive computational environments leading to unprecedented increases in productivity. The MedeA software of Materials Design combines a set of comprehensive productivity tools with leading computer codes such as the Vienna Ab initio Simulation Package (VASP), LAMMPS, GIBBS and the UNiversal CLuster Expansion code (UNCLE), provides interoperability at different length and time scales. In the present review, technological applications including microelectronic materials, Li-ion batteries, disordered systems, high-throughput applications and transition-metal oxides for electronics applications are described in the context of the development of CME and with reference to the MedeA environment.

Analysis of the Phase Stability of LiMO2 Layered Oxides (M = Co, Mn, Ni)

“…All calculations were carried out with the Vienna Ab-initio Simulation Package (VASP, Universitat Wien, Austria), which performs periodic ab-initio quantum mechanical calculations within the Kohn-Sham density functional theory (DFT) [21,22] framework, with projector-augmented wave potentials and plane wave basis sets. We applied the generalized-gradient approximation (GGA) with the exchange-correlation density functional by Perdew, Burke and Ernzenhof (PBE) [21].…”

Self-Supporting Bi–Sb Bimetallic Nanoleaf for Electrochemical Synthesis of Formate by Highly Selective CO2 Reduction

“…The density function calculation was implanted by employing the Vienna ab initio Simulation Package (VASP) with the revised Perdew–Burke–Ernzerhof (RPBE) functional. , The projector-augmented wave method within generalized gradient approximation (GGA) was used to describe the exchange–correlation potential energy and the interaction between ions and electrons . To obtain the geometry optimizations, the plane wave cutoff energy was set to be 500 eV, and 3 × 2 × 1 sampling of Monkhorst–Pack grids was set.…”

Three-Dimensional PbO2-Modified Carbon Felt Electrode for Efficient Electrocatalytic Oxidation of Phenol Characterized with In Situ ATR-FTIR

“…DFT calculation was performed using Vienna Ab initio Simulation Package (VASP). − During the calculation, the generalized gradient approximation (GGA) exchange–correlation was adopted and Perdew–Burke–Ernzerhof functional (PBE) was used. The PbO 2 (110) and PbO 2 (121) surfaces were simulated for the CF/PbO 2 and Ti/SnO 2 –Sb/PbO 2 electrodes, respectively, with a cutoff energy of 450 eV, a tolerance of 10 –5 eV for total free energy, and a k -point mesh of 4 × 3 × 1 according to a Monkhorst–Pack scheme.…”