Maximally localized Wannier functions: Theory and applications
The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …
First-principles approaches to magnetoelectric multiferroics
Magnetoelectric multiferroics, which display both ferroelectric and magnetic orders, are
appealing because of their rich fundamental physics and promising technological …
appealing because of their rich fundamental physics and promising technological …
Advanced capabilities for materials modelling with Quantum ESPRESSO
Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …
simulations of materials using state-of-the-art electronic-structure techniques, based on …
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …
calculations and materials modeling, based on density-functional theory, plane waves, and …
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications
Abstract Hybrid AMX3 perovskites (A= Cs, CH3NH3; M= Sn, Pb; X= halide) have
revolutionized the scenario of emerging photovoltaic technologies, with very recent results …
revolutionized the scenario of emerging photovoltaic technologies, with very recent results …
Steric engineering of metal-halide perovskites with tunable optical band gaps
Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar
cells based on metal-organic halide perovskites have rapidly gained prominence as a …
cells based on metal-organic halide perovskites have rapidly gained prominence as a …
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
The methods of density-functional perturbation theory may be used to calculate various
physical response properties of insulating crystals including elastic, dielectric, Born charge …
physical response properties of insulating crystals including elastic, dielectric, Born charge …
Ferroelectric materials for solar energy conversion: photoferroics revisited
The application of ferroelectric materials (ie solids that exhibit spontaneous electric
polarisation) in solar cells has a long and controversial history. This includes the first …
polarisation) in solar cells has a long and controversial history. This includes the first …
[BOOK][B] Materials modelling using density functional theory: properties and predictions
F Giustino - 2014 - books.google.com
This book is an introduction to the quantum theory of materials and first-principles
computational materials modelling. It explains how to use density functional theory as a …
computational materials modelling. It explains how to use density functional theory as a …
Symmetry-adapted machine learning for tensorial properties of atomistic systems
Statistical learning methods show great promise in providing an accurate prediction of
materials and molecular properties, while minimizing the need for computationally …
materials and molecular properties, while minimizing the need for computationally …