Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
RETRACTED ARTICLE: Evidence of near-ambient superconductivity in a N-doped lutetium hydride
N Dasenbrock-Gammon, E Snider, R McBride… - Nature, 2023 - nature.com
The absence of electrical resistance exhibited by superconducting materials would have
enormous potential for applications if it existed at ambient temperature and pressure …
enormous potential for applications if it existed at ambient temperature and pressure …
Quantum ESPRESSO toward the exascale
Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
Wannier90 as a community code: new features and applications
W annier90 is an open-source computer program for calculating maximally-localised
Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used …
Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used …
Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer under pressure
DA Shilenko, IV Leonov - Physical Review B, 2023 - APS
Using ab initio band structure and DFT+ dynamical mean-field theory methods we examine
the effects of electron-electron interactions on the normal state electronic structure, Fermi …
the effects of electron-electron interactions on the normal state electronic structure, Fermi …
Cumulative polarization in conductive interfacial ferroelectrics
Ferroelectricity in atomically thin bilayer structures has been recently predicted and
measured,–in two-dimensional materials with hexagonal non-centrosymmetric unit-cells …
measured,–in two-dimensional materials with hexagonal non-centrosymmetric unit-cells …
Exploring dopant effects in stannic oxide nanoparticles for CO2 electro-reduction to formate
The electrosynthesis of formate from CO2 can mitigate environmental issues while providing
an economically valuable product. Although stannic oxide is a good catalytic material for …
an economically valuable product. Although stannic oxide is a good catalytic material for …
Strongly correlated electrons and hybrid excitons in a moiré heterostructure
Two-dimensional materials and their heterostructures constitute a promising platform to
study correlated electronic states, as well as the many-body physics of excitons. Transport …
study correlated electronic states, as well as the many-body physics of excitons. Transport …
A unique oxygen ligand environment facilitates water oxidation in hole-doped IrNiOx core–shell electrocatalysts
The electro-oxidation of water to oxygen is expected to play a major role in the development
of future electrochemical energy conversion and storage technologies. However, the slow …
of future electrochemical energy conversion and storage technologies. However, the slow …
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Abstract Two-dimensional (2D) materials have emerged as promising candidates for next-
generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials …
generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials …