Accelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units.

Numerical integration of the exchange-correlation potential is an inherently parallel problem that can be significantly accelerated by graphical processing units (GPUs). In this Letter, we present the first implementation of GPU-accelerated exchange-correlation potential in the GauXC library for relativistic, 2-component density functional theory. By benchmarking against copper, silver, and gold coinage metal clusters, we demonstrate the speed and efficiency of our implementation, achieving significant speedup compared to CPU-based calculations.

GSK3B inhibition reduced cervical cancer cell proliferation and migration by modulating the PI3K/Akt signaling pathway and epithelial-to-mesenchymal transition.

Previous studies show that glycogen synthase kinase 3β (GSK3B) plays an important role in tumorigenesis. However, its role in cervical cancer is unclear. The present study silenced GSK3B with siRNAs and/or chemical inhibitors to determine its role in HeLa cervical cancer cell proliferation and migration as well as in xenograft tumor growth.

Multicomponent Cholesky Decomposition: Application to Nuclear-Electronic Orbital Theory.

The Cholesky decomposition technique is commonly used to reduce the memory requirement for storing two-particle repulsion integrals in quantum chemistry calculations that use atomic orbital bases. However, when quantum methods use multicomponent bases, such as nuclear-electronic orbitals, additional challenges are introduced due to asymmetric two-particle integrals. This work proposes several multicomponent Cholesky decomposition methods for calculations using nuclear-electronic orbital density functional theory.

Simultaneous Optimization of Nuclear-Electronic Orbitals.

Accurate modeling of important nuclear quantum effects, such as nuclear delocalization, zero-point energy, and tunneling, as well as non-Born-Oppenheimer effects, requires treatment of both nuclei and electrons quantum mechanically. The nuclear-electronic orbital (NEO) method provides an elegant framework to treat specified nuclei, typically protons, on the same level as the electrons. In conventional electronic structure theory, finding a converged ground state can be a computationally demanding task; converging NEO wavefunctions, due to their coupled electronic and nuclear nature, is even more demanding.

Effects of inhalation frequency on inhalation/exposure dose of hazardous nanoparticles and toxic gases during cigarette smoking.

In this study, we measured the pollutants generations during cigarette smoking under various inhalation frequency experiment scenarios by a self-developed smoking machine. Some concepts, the effective inhaled amount and exposure amount were proposed to quantitatively estimate emission rates. Important findings include: For interval 1 s, 2 s, 3 s, 4 s and 9 s (called from 1 s to 9 s herein), effective inhaled nano-scale PN (particle number) per cigarette was 8.

Measurement of harmful nanoparticle distribution among filters, smokers' respiratory systems, and surrounding air during cigarette smoking.

This study was undertaken to investigate the filtration effect of filter on nanoparticle and the deposition behavior of nanoparticle in the human respiratory system from the aspect of nanoparticle number during cigarette smoking. For that, two kinds of experiments were designed. One is machine experiment, a well-controlled simulated respiratory system was designed to measure the raw emission and filter effect.