DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Electron-phonon interactions from first principles
F Giustino - Reviews of Modern Physics, 2017 - APS
This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …
Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with Direct Band Gap
A2BB′ X6 halide double perovskites based on bismuth and silver have recently been
proposed as potential environmentally friendly alternatives to lead-based hybrid halide …
proposed as potential environmentally friendly alternatives to lead-based hybrid halide …
[HTML][HTML] Fundamental design strategies for advancing the development of high entropy alloys for thermo-mechanical application: A critical review
Nearly three decades since the discovery of high entropy alloys (HEAs), it has greeted a
broad interest in the field of materials research as a better alternative to conventional alloy …
broad interest in the field of materials research as a better alternative to conventional alloy …
Electronic-structure methods for materials design
The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …
design the properties of materials has driven a new paradigm in research. Simulations can …
Artificial intelligence for science in quantum, atomistic, and continuum systems
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …
Electron–phonon physics from first principles using the EPW code
EPW is an open-source software for ab initio calculations of electron–phonon interactions
and related materials properties. The code combines density functional perturbation theory …
and related materials properties. The code combines density functional perturbation theory …
Machine-learning methods for computational science and engineering
The re-kindled fascination in machine learning (ML), observed over the last few decades,
has also percolated into natural sciences and engineering. ML algorithms are now used in …
has also percolated into natural sciences and engineering. ML algorithms are now used in …
The physical significance of imaginary phonon modes in crystals
The lattice vibrations (phonon modes) of crystals underpin a large number of material
properties. The harmonic phonon spectrum of a solid is the simplest description of its …
properties. The harmonic phonon spectrum of a solid is the simplest description of its …
Vibrational Properties of the Organic–Inorganic Halide Perovskite CH3NH3PbI3 from Theory and Experiment: Factor Group Analysis, First-Principles Calculations …
In this work, we investigate the vibrational properties of the hybrid organic/inorganic halide
perovskite MAPbI3 (MA= CH3NH3) in the range 6–3500 cm–1 by combining first-principles …
perovskite MAPbI3 (MA= CH3NH3) in the range 6–3500 cm–1 by combining first-principles …