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Range-separated hybrid functionals in full-potential LAPW using adaptively compressed exchange
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作者 Jānis Užulis Aleksandr V.Sorokin Andris Gulans 《npj Computational Materials》 2025年第1期2752-2762,共11页
The adaptively compressed exchange(ACE)operator is a low-rank representation of the Fock exchange,avoiding any loss of precision.We present an application of this method in the formalism of linearized augmented plane ... The adaptively compressed exchange(ACE)operator is a low-rank representation of the Fock exchange,avoiding any loss of precision.We present an application of this method in the formalism of linearized augmented plane waves(LAPW)to hybrid functionals with range separation.For this purpose,we extend the functionality of the LAPW-specific Poisson solver employing the pseudocharge method for the short-and long-range interaction kernels.To make these calculations more affordable,we revise the most expensive steps in the pseudocharge method and reduce their computational complexity.As a result,this implementation is a first step towards cubic-scaling hybrid calculations employing LAPW with respect to the number of atoms.We apply our code for assessing the numerical quality of band gaps computed with hybrid functionals in the literature,employing a test set consisting of 26 materials. 展开更多
关键词 fock exchangeavoiding adaptively compressed exchange linearized augmented plane waves lapw hybrid functionals range separationfor range separated hybrid functionals full potential LAPW revise most expensive steps pseudocharge method
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Multiscale mechanical-adapted hydrogels for the repair of intervertebral disc degeneration 被引量:1
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作者 Wenbin Cai Fanlei Yang +7 位作者 Chao Yang Yu Liu Hao Xu Wen Zhang Bin Li Fengxuan Han Zongping Luo Ting Liang 《Bioactive Materials》 2025年第6期336-352,共17页
Nucleus pulposus(NP)tissue engineering brings new hope in the repair of intervertebral disc degeneration(IVDD).IVDD is often accompanied by multiscale changes in the mechanical microenvironment,including the changes o... Nucleus pulposus(NP)tissue engineering brings new hope in the repair of intervertebral disc degeneration(IVDD).IVDD is often accompanied by multiscale changes in the mechanical microenvironment,including the changes of mechanical property of collagen fibril,NP tissue,and mechanical instability of spine.In this study,a multiscale mechanically-adapted strategy is proposed to promote NP repair.To achieve this goal,a viscoelasticadapted dual-network hydrogel(PVA-DN)is constructed.The hydrogel with multiscale tunable viscoelasticity and dynamic compression condition is used to meet the multiscale mechanical requirements of NP regeneration.The results show that the viscoelastic hydrogel promotes the proliferation,migration and adhesion of nucleus pulposus cell(NPC)as well as the secretion of NP-specific extracellular matrix.RNA-seq results show that it attenuates the inflammatory microenvironment by inhibiting the IL-17 signaling pathway.Appropriate dynamic compression applied to the viscoelastic scaffold further promotes the physiological function of NPC,and the viscoelasticity of hydrogel protects against NPC damage induced by excessive compression.Animal experiments demonstrate that the viscoelastic hydrogel effectively restores disc mechanical function and delays disc degen-eration in rats.Findings from this study highlight that the multiscale mechanically-adapted strategy is effective in the repair of IVDD. 展开更多
关键词 Intervertebral disc degeneration Viscoelastic hydrogel Multiscale mechanical adaption Dynamic compression Repair and regeneration
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Design of an enhanced visual odometry by building and matching compressive panoramic landmarks online 被引量:2
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作者 Wei LU Zhi-yu XIANG Ji-lin LIU 《Frontiers of Information Technology & Electronic Engineering》 SCIE EI CSCD 2015年第2期152-165,共14页
Efficient and precise localization is a prerequisite for the intelligent navigation of mobile robots. Traditional visual localization systems, such as visual odometry (VO) and simultaneous localization and mapping (SL... Efficient and precise localization is a prerequisite for the intelligent navigation of mobile robots. Traditional visual localization systems, such as visual odometry (VO) and simultaneous localization and mapping (SLAM), suffer from two shortcomings: a drift problem caused by accumulated localization error, and erroneous motion estimation due to illumination variation and moving objects. In this paper, we propose an enhanced VO by introducing a panoramic camera into the traditional stereo-only VO system. Benefiting from the 360° field of view, the panoramic camera is responsible for three tasks: (1) detect- ing road junctions and building a landmark library online; (2) correcting the robot's position when the landmarks are revisited with any orientation; (3) working as a panoramic compass when the stereo VO cannot provide reliable positioning results. To use the large-sized panoramic images efficiently, the concept of compressed sensing is introduced into the solution and an adap- tive compressive feature is presented. Combined with our previous two-stage local binocular bundle adjustment (TLBBA) stereo VO, the new system can obtain reliable positioning results in quasi-real time. Experimental results of challenging long-range tests show that our enhanced VO is much more accurate and robust than the traditional VO, thanks to the compressive panoramic landmarks built online. 展开更多
关键词 Visual odometry Panoramic landmark Landmark matching Compressed sensing adaptive compressive feature
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