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 …
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 …
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 …
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 …
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 (…
[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, …
Competing stripe and magnetic phases in the cuprates from first principles
Realistic description of competing phases in complex quantum materials has proven
extremely challenging. For example, much of the existing density-functional-theory-based first-…
extremely challenging. For example, much of the existing density-functional-theory-based first-…
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 …
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 …
