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 …
The predictive power of exact constraints and appropriate norms in density functional theory
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-
state energy and electronic spin densities of real interacting electrons in a static external …
state energy and electronic spin densities of real interacting electrons in a static external …
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
The recently proposed rSCAN functional [J. Chem. Phys. 2019 150, 161101] is a regularized
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
[HTML][HTML] Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning
We conducted a large-scale density-functional theory study on the influence of the exchange-
correlation functional in the calculation of electronic band gaps of solids. First, we use the …
correlation functional in the calculation of electronic band gaps of solids. First, we use the …
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 …
Strongly constrained and appropriately normed semilocal density functional
The ground-state energy, electron density, and related properties of ordinary matter can be
computed efficiently when the exchange-correlation energy as a functional of the density is …
computed efficiently when the exchange-correlation energy as a functional of the density is …
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
J Wellendorff, KT Lundgaard, A Møgelhøj… - Physical Review B …, 2012 - APS
A methodology for semiempirical density functional optimization, using regularization and
cross-validation methods from machine learning, is developed. We demonstrate that such …
cross-validation methods from machine learning, is developed. We demonstrate that such …
An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage
Nanoporous adsorbents are a diverse category of solid-state materials that hold
considerable promise for vehicular hydrogen storage. Although impressive storage …
considerable promise for vehicular hydrogen storage. Although impressive storage …
Performance of various density-functional approximations for cohesive properties of 64 bulk solids
Accurate and careful benchmarking of different density-functional approximations (DFAs)
represents an important source of information for understanding DFAs and how to improve …
represents an important source of information for understanding DFAs and how to improve …
Atomic scale insights into structure instability and decomposition pathway of methylammonium lead iodide perovskite
Organic–inorganic hybrid perovskites are promising candidates for the next-generation solar
cells. Many efforts have been made to study their structures in the search for a better …
cells. Many efforts have been made to study their structures in the search for a better …