The ABINIT project: Impact, environment and recent developments
Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
[HTML][HTML] Siesta: Recent developments and applications
A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …
RETRACTED ARTICLE: Evidence of near-ambient superconductivity in a N-doped lutetium hydride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 …
Low-loss contacts on textured substrates for inverted perovskite solar cells
Inverted perovskite solar cells (PSCs) promise enhanced operating stability compared to
their normal-structure counterparts,–. To improve efficiency further, it is crucial to combine …
their normal-structure counterparts,–. To improve efficiency further, it is crucial to combine …
Phase evolution on the hydrogen adsorption kinetics of NiFe‐based heterogeneous catalysts for efficient water electrolysis
T Xiong, Z Zhu, Y He, MS Balogun, Y Huang - Small methods, 2023 - Wiley Online Library
Transition metal layered double hydroxides, especially nickel‐iron layered double hydroxide
(NiFe‐LDH) shows significant advancement as efficient oxygen evolution reaction (OER) …
(NiFe‐LDH) shows significant advancement as efficient oxygen evolution reaction (OER) …
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 …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
S Smidstrup, T Markussen… - Journal of Physics …, 2019 - iopscience.iop.org
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
Possible High Superconductivity in under High Pressure through Manifestation of a Nearly Half-Filled Bilayer Hubbard Model
H Sakakibara, N Kitamine, M Ochi, K Kuroki - Physical Review Letters, 2024 - APS
Inspired by a recent experiment showing that La 3 Ni 2 O 7 exhibits high T c
superconductivity under high pressure, we theoretically revisit the possibility of …
superconductivity under high pressure, we theoretically revisit the possibility of …
[HTML][HTML] A perspective on conventional high-temperature superconductors at high pressure: Methods and materials
Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …
revolutionized the field of condensed matter physics providing the first glimpse to the …
Precision and efficiency in solid-state pseudopotential calculations
Despite the enormous success and popularity of density-functional theory, systematic
verification and validation studies are still limited in number and scope. Here, we propose a …
verification and validation studies are still limited in number and scope. Here, we propose a …