A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules
S Lehtola - International Journal of Quantum Chemistry, 2019 - Wiley Online Library
The need for accurate calculations on atoms and diatomic molecules is motivated by the
opportunities and challenges of such studies. The most commonly used approach for all …
opportunities and challenges of such studies. The most commonly used approach for all …
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization
Abstract We present DFT-FE 1.0, building on DFT-FE 0.6 Motamarri et al.(2020)[28], to
conduct fast and accurate large-scale density functional theory (DFT) calculations …
conduct fast and accurate large-scale density functional theory (DFT) calculations …
DFT-FE–A massively parallel adaptive finite-element code for large-scale density functional theory calculations
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for
large-scale ab-initio calculations (reaching∼ 100, 000 electrons) using Kohn–Sham density …
large-scale ab-initio calculations (reaching∼ 100, 000 electrons) using Kohn–Sham density …
Design of free-standing porous carbon fibers anode with high-efficiency potassium-ion storage
Designing porous structures is emerging as a promising approach to prominently improve
the potassium storage performance of carbonaceous materials. In this work, we design free …
the potassium storage performance of carbonaceous materials. In this work, we design free …
Towards chemical accuracy using a multi-mesh adaptive finite element method in all-electron density functional theory
Chemical accuracy serves as an important metric for assessing the effectiveness of the
numerical method in Kohn–Sham density functional theory. It is found that to achieve …
numerical method in Kohn–Sham density functional theory. It is found that to achieve …
Partition of unity finite element method for quantum mechanical materials calculations
JE Pask, N Sukumar - Extreme Mechanics Letters, 2017 - Elsevier
The current state of the art for large-scale quantum-mechanical simulations is the planewave
(PW) pseudopotential method, as implemented in codes such as VASP, ABINIT, and many …
(PW) pseudopotential method, as implemented in codes such as VASP, ABINIT, and many …
Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements
We present a computationally efficient approach to perform systematically convergent real-
space all-electron Kohn-Sham density functional theory calculations for solids using an …
space all-electron Kohn-Sham density functional theory calculations for solids using an …
Ionic forces and stress tensor in all-electron density functional theory calculations using an enriched finite-element basis
The enriched finite-element basis—wherein the finite-element basis is enriched with atom-
centered numerical functions—has recently been shown to be a computationally efficient …
centered numerical functions—has recently been shown to be a computationally efficient …
An orthogonalization-free parallelizable framework for all-electron calculations in density functional theory
All-electron calculations play an important role in density functional theory, in which
improving computational efficiency is one of the most needed and challenging tasks. In the …
improving computational efficiency is one of the most needed and challenging tasks. In the …
Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations
Behavior of various, even hypothetical, materials can be predicted via ab-initio electronic
structure calculations providing all the necessary information: the total energy of the system …
structure calculations providing all the necessary information: the total energy of the system …