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 …
Free and open source software for computational chemistry education
S Lehtola, AJ Karttunen - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …
review on free and open source software (FOSS) packages points out the existence of …
The deal. II finite element library: Design, features, and insights
Abstract deal. II is a state-of-the-art finite element library focused on generality, dimension-
independent programming, parallelism, and extensibility. Herein, we outline its primary …
independent programming, parallelism, and extensibility. Herein, we outline its primary …
Electronic Transport Properties and Nanodevice Designs for Monolayer
Y Gao, J Liao, H Wang, Y Wu, Y Li, K Wang, C Ma… - Physical Review …, 2022 - APS
A family of MA 2 Z 4 materials has recently inspired great interest due to its exotic geometry
and intriguing electronic properties. Here we investigate the electronic transport and …
and intriguing electronic properties. Here we investigate the electronic transport and …
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 …
Exact exchange-correlation potentials from ground-state electron densities
The quest for accurate exchange-correlation functionals has long remained a grand
challenge in density functional theory (DFT), as it describes the many-electron quantum …
challenge in density functional theory (DFT), as it describes the many-electron quantum …
[HTML][HTML] Roadmap on electronic structure codes in the exascale era
Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …
insights into a range of physical and chemical properties of various molecular and solid …
Backbone charge transport in double-stranded DNA
R Zhuravel, H Huang, G Polycarpou… - Nature …, 2020 - nature.com
Understanding charge transport in DNA molecules is a long-standing problem of
fundamental importance across disciplines,. It is also of great technological interest due to …
fundamental importance across disciplines,. It is also of great technological interest due to …
Large-scale materials modeling at quantum accuracy: Ab initio simulations of quasicrystals and interacting extended defects in metallic alloys
Ab initio electronic-structure has remained dichotomous between achievable accuracy and
length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to …
length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to …
Atomistic simulations and machine learning of solute grain boundary segregation in Mg alloys at finite temperatures
Understanding solute segregation thermodynamics is the first step in investigating grain
boundary (GB) properties, such as strong yttrium (Y) effects on grain growth and texture …
boundary (GB) properties, such as strong yttrium (Y) effects on grain growth and texture …