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 …
An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors
A first-principles density-functional description of the electronic structures of the high-T c
cuprates has remained a long-standing problem since their discovery in 1986, with calculations …
cuprates has remained a long-standing problem since their discovery in 1986, with calculations …
Reliability and validity of clinically accessible smartphone applications to measure joint range of motion: A systematic review
Measuring joint range of motion is an important skill for many allied health professionals.
While the Universal Goniometer is the most commonly utilised clinical tool for measuring joint …
While the Universal Goniometer is the most commonly utilised clinical tool for measuring joint …
Antiferromagnetic ground state of : A parameter-free ab initio description
We show how an accurate first-principles treatment of the antiferromagnetic ground state of
La 2 CuO 4 can be obtained without invoking any free parameters such as the Hubbard U. …
La 2 CuO 4 can be obtained without invoking any free parameters such as the Hubbard U. …
[HTML][HTML] Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
The strongly constrained and appropriately normed (SCAN) meta-GGA exchange–correlation
functional [Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a chemical …
functional [Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a chemical …
Acute injuries in recreational and competitive surfers: incidence, severity, location, type, and mechanism
Background: There are an estimated 37 million surfers worldwide, with 2.5 million recreational
surfers in Australia. The recreational activity and sport of surfing has grown dramatically …
surfers in Australia. The recreational activity and sport of surfing has grown dramatically …
High-intensity interval training versus moderate-intensity continuous training within cardiac rehabilitation: a systematic review and meta-analysis
Background Aerobic capacity has been shown to be inversely proportionate to cardiovascular
mortality and morbidity and there is growing evidence that high-intensity interval training (…
mortality and morbidity and there is growing evidence that high-intensity interval training (…
Enhancing the efficiency of density functionals with an improved iso-orbital indicator
JW Furness, J Sun - Physical Review B, 2019 - APS
The accuracy and efficiency of a density functional is dependent on the basic ingredients it
uses and how the ingredients are built into the functional as a whole. An iso-orbital indicator …
uses and how the ingredients are built into the functional as a whole. An iso-orbital indicator …
Current density functional theory using meta-generalized gradient exchange-correlation functionals
JW Furness, J Verbeke, EI Tellgren… - Journal of chemical …, 2015 - ACS Publications
We present the self-consistent implementation of current-dependent (hybrid) meta-generalized
gradient approximation (mGGA) density functionals using London atomic orbitals. A …
gradient approximation (mGGA) density functionals using London atomic orbitals. A …
[HTML][HTML] r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
We combine a regularized variant of the strongly constrained and appropriately normed
semilocal density functional [J. Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115, …
semilocal density functional [J. Sun, A. Ruzsinszky, and JP Perdew, Phys. Rev. Lett. 115, …