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Low rank approximation in G0W0 calculations

Science China Mathematics 2016年第8期59卷 1593-1612页

作者： SHAO MeiYue LIN Lin YANG Chao liu Fang DA JORNADA Felipe H. DESLIPPE Jack LOUIE Steven G. Computational Research Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA Department of Mathematics University of California at BerkeleyBerkeleyCA 94720USA School of Statistics and Mathematics Central University of Finance and EconomicsBeijing 100081China Department of Physics University of California at BerkeleyBerkeleyCA 94720USA Materials Science Division Lawrence Berkeley National LaboratoryBerkeleyCA 94720USA NERSC.lawrence Berkeley National Laboratory Berkeley.CA 94720.USA

The single particle energies obtained in a Kohn-Sham density functional theory(DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in transport,tunneling and spectroscopic experiments such as photo-emission spectroscopy. The correction to these energies can be obtained from the poles of a single particle Green's function derived from a many-body perturbation theory. From a computational perspective, the accuracy and efficiency of such an approach depends on how a self energy term that properly accounts for dynamic screening of electrons is approximated. The G_0W_0 approximation is a widely used technique in which the self energy is expressed as the convolution of a noninteracting Green's function(G_0) and a screened Coulomb interaction(W_0) in the frequency domain. The computational cost associated with such a convolution is high due to the high complexity of evaluating W_0 at multiple frequencies. In this paper, we discuss how the cost of G_0W_0 calculation can be reduced by constructing a low rank approximation to the frequency dependent part of W_0. In particular, we examine the effect of such a low rank approximation on the accuracy of the G_0W_0 approximation. We also discuss how the numerical convolution of G_0 and W_0 can be evaluated efficiently and accurately by using a contour deformation technique with an appropriate choice of the contour.

关键词： density functional theory GoW0 approximation Sternheimer equation contour deformation lowrank approximation

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A Green Approach to Producing Polymer Microparticles for Local Sustained Release of Flavopiridol

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Chemical Research in Chinese Universities 2021年第5期37卷 1116-1124页

作者： Matthew J.OWEN Jasper H.N.YIK Congwang YE Brianca NETTO Dominik R.HAUDENSCHILD Gang-yu liu Department of Chemistry University of CaliforniaOne Shields AvenueDavisCalifornia95616USA Department of Orthopedic Surgery University of California-Davis School of Medicine4635 Second Ave.SacramentoCalifornia95817USA Materials Engineering Division Lawrence Livermore National LaboratoryLivermoreCalifornia94550USA

Poly(lactic-co-glycolic acid)(PLGA)microparticles represent an important class of materials used for drug *** synthesis frequently uses conventional emulsion,where dichloromethane(DCM)is used as the organic phase *** to the health and environmental toxicity of DCM and its slow degradation,this work replaces DCM with a greener solvent,dimethyl carbonate(DMC).

关键词： Release replace emulsion

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Investigating explainable transfer learning for battery lifetime prediction under state transitions

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eScience 2024年第5期4卷 132-142页

作者： Tianze Lin Sihui Chen Stephen JHarris Tianshou Zhao Yang liu Jiayu Wan Global Institute of Future Technology Shanghai Jiao Tong UniversityNo.800 Dongchuan RoadShanghai 200240China Department of Mechanical and Energy Engineering Southern University of Science and TechnologyShenzhen 518055China SUSTech Energy Institute for Carbon Neutrality Southern University of Science and TechnologyShenzhen 518055China Energy Storage and Distributed Resources Division Lawrence Berkeley National LabBerkeleyCA 94720USA Data Science Research CenterDuke Kunshan UniversityNo.8 Duke AvenueKunshan 215316China Center for Advanced Energy System and Reliability Shanghai Jiao Tong UniversityNo.800 Dongchuan RoadShanghai 200240China

Battery lifetime prediction at early cycles is crucial for researchers and manufacturers to examine product quality and promote technology *** learning has been widely utilized to construct data-driven solutions for high-accuracy ***,the internal mechanisms of batteries are sensitive to many factors,such as charging/discharging protocols,manufacturing/storage conditions,and usage *** factors will induce state transitions,thereby decreasing the prediction accuracy of data-driven *** learning is a promising technique that overcomes this difficulty and achieves accurate predictions by jointly utilizing information from various ***,we develop two transfer learning methods,Bayesian Model Fusion and Weighted Orthogonal Matching Pursuit,to strategically combine prior knowledge with limited information from the target dataset to achieve superior prediction *** our results,our transfer learning methods reduce root-mean-squared error by 41%through adapting to the target ***,the transfer learning strategies identify the variations of impactful features across different sets of batteries and therefore disentangle the battery degradation mechanisms and the root cause of state transitions from the perspective of data *** findings suggest that the transfer learning strategies proposed in our work are capable of acquiring knowledge across multiple data sources for solving specialized issues.

关键词： Battery life prediction Transfer learning State transitions Explainability Degradation mechanism

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Efficient and 1,8-diiodooctane-free ternary organic solar cells fabricated via nanoscale morphology tuning using small-molecule dye additive

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Nano Research 2017年第11期10卷 3765-3774页

作者： Shuhua Zhang Muhammad Naeem Shah Feng liu Zhongqiang Zhang Qin Hu Thomas P. Russell Minmin Shi Chang-Zhi Li Hongzheng Chen MOE Key Laboratory of Macromolecular Synthesis and Functionalization State Key Laboratory of Silicon Materials Department of Polymer Science amp Engineering Zhejiang University Hangzhou 310027 China Department of Physics and Astronomy Shanghai Jiao Tong University Shanghai 200240 China Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley CA 94720 USA

The ternary strategy for incorporating multiple photon-sensitive components into a single junction has emerged as an effective method for optimizing the nanoscale morphology and improving the device performance of organic solar cells （OSCs）.In this study,efficient and stable ternary OSCs were achieved by introducing the small-molecule dye （5E,5＆#39;E）-5,5＆#39;-（4＆#39;,4″-（1,2-diphenylethene-1,2-diyl）bis（biphenyl-4＆#39;,4-diyl））bis（methan-1-yl-1-ylidene）bis（3-ethyl-2-thioxothia zolidin-4-one）（BTPERn） into poly[4,8-bis（5-（2-ethylhexyl）thiophen-2-yl）benzo[1,2-b：4,5-b＆#39;]dithiopheneco-3-fluorothieno[3,4-b]thiophene-2-carboxylate] （PTB7-Th）：[6,6]-phenyl C71 butyric acid methyl ester （PC71BM） blend films processed using a 1,8-diiodooctane （DIO）-free *** incorporation of BTPE-Rn enhanced the short-circuit current density and fill factor of the ternary OSCs compared with those of binary *** investigation of the optical,electronic,and morphological properties of the ternary blends indicated that the third component of BTPE-Rn not only promoted the photon utilization of blends through the energy-transfer process but also improved the electron mobility of the blends owing to the fullerene-rich nanophase *** importantly,this ternary strategy of utilizing a small-molecule dye to replace the photounstable DIO additive enhanced the operational stability of the OSCs.

关键词： ternary organic solar cell energy transfer mobility 1 8-diiodooctane (DIO)-free

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Synergistic effect of fluorination on both donor and acceptor materials for high performance non-fullerene polymer solar cells with 13.5% efficiency

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Science China Chemistry 2018年第5期61卷 531-537页

作者： Qunping Fan Wenyan Su Yan Wang Bing Guo Yufeng Jiang Xia Guo Feng liu Thomas P.Russell Maojie Zhang Yongfang Li State and Local Joint Engineering Laboratory for Novel Functional Polymeric Materials Laboratory of Advanced Optoelectronic Materials College of Chemistry Chemical Engineering and Materials Science Soochow University Suzhou 215123 China Department of Physics and Astronomy Collaborative Innovation Center of IFSA Shanghai Jiao Tong University Shanghai 200240 China Materials Sctences Division Lawrence Berkeley National Laboratory Berkeley California 94720 United States CAS Research/Education Center for Excellence in Molecular Sciences CAS Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China

A high performance polymer solar cells(PSCs) based on polymer donor PM6 containing fluorinated thienyl benzodithiophene unit and n-type organic semiconductor acceptor IT-4 F containing fluorinated end-groups were developed. In addition to complementary absorption spectra(300–830 nm) with IT-4 F, the PM6 also has a deep HOMO(the highest occupied molecular) level(-5.50 e V), which will lower the open-circuit voltage(V_(oc)) sacrifice and reduce the E_(loss) of the IT-4 F-based PSCs. Moreover, the strong crystallinity of PM6 is beneficial to form favorable blend morphology and hence to suppress recombination. As a result, in comparison with the PSCs based on a non-fluorinated D/A pair of PBDB-T:ITIC with a medium PCE of 11.2%, the PM6:IT-4 Fbased PSCs yielded an impressive PCE of 13.5% due to the synergistic effect of fluorination on both donor and acceptor, which is among the highest values recorded in the literatures for PSCs to date. Furthermore, a PCE of 12.2% was remained with the active layer thickness of up to 285 nm and a high PCE of 11.4% was also obtained with a large device area of 1 cm^2. In addition, the devices also showed good storage, thermal and illumination stabilities with respect to the efficiency. These results indicate that fluorination is an effective strategy to improve the photovoltaic performance of materials, as well as the both fluorinated donor and acceptor pair-PM6:IT-4 F is an ideal candidate for the large scale roll-to-roll production of efficient PSCs in the future.

关键词： polymer solar cells fluorine substitution non-fullerene wide bandgap conjugated polymer power conversion efficiency

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Sequence-Defined Nanotubes Assembled from IR780-Conjugated Peptoids for Chemophototherapy of Malignant Glioma

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Research 2021年第1期2021卷 1379-1390页

作者： Xiaoli Cai Mingming Wang Peng Mu Tengyue Jian Dong liu Shichao Ding Yanan Luo Dan Du Yang Song Chun-Long Chen Yuehe Lin School of Mechanical and Materials Engineering Washington State UniversityPO Box 642920 PullmanWashington 99164USA Physical Sciences Division Pacific Northwest National LaboratoryRichlandWA 99352USA Department of Mechanical Engineering and Materials Science and Engineering Program State University of New YorkBinghamtonNew York 13902USA

Near-infrared(NIR)laser-induced phototherapy through NIR agents has demonstrated the great potential for cancer ***,insufficient tumor killing due to the nonuniform heat or cytotoxic singlet oxygen(1 O2)distribution over tumors from phototherapy results in tumor recurrence and inferior *** achieve high tumor killing efficacy,one of the solutions is to employ the combinational treatment of phototherapy with other modalities,especially with chemotherapeutic *** this paper,a simple and effective multimodal therapeutic system was designed via combining chemotherapy,photothermal therapy(PTT),and photodynamic therapy(PDT)to achieve the polytherapy of malignant glioma which is one of the most aggressive tumors in the ***-780(IR780)dye-labeled tube-forming peptoids(PepIR)were synthesized and self-assembled into crystalline nanotubes(PepIR nanotubes).These PepIR nanotubes showed an excellent efficacy for PDT/PTT because the IR780 photosensitizers were effectively packed and separated from each other within crystalline nanotubes by tuning IR780 density;thus,a self-quenching of these IR780 molecules was significantly ***,the efficient DOX loading achieved due to the nanotube large surface area contributed to an efficient and synergistic chemotherapy against glioma *** the unique properties of peptoids and peptoid nanotubes,we believe that the developed multimodal DOX-loaded PepIR nanotubes in this work offer great promises for future glioma therapy in clinic.

关键词： chemotherapy IR780 modal

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A Study on Piquette in The Loons from The Perspective of Spivak’s Post-colonialism

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Journal of Literature and Art Studies 2020年第11期10卷 985-988页

作者： liu Wen-tao Yunnan Minzu University KunmingChina

The Loons is one of the famous short stories of Canadian female writer Margaret lawrence. In this story, the authorportrays an Indian woman—Piquette, who is a tragic figure and lives as a marginalized group. This article willanalyze Piquette in The Loons from the perspective of Spivak’s Post-colonialism, revealing the fate of colonialwomen under the imperialist and patriarchal discourse and deepen the reader’s understanding of this work.

关键词： spivak post-colonialism The Loons piquette

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Oxygen Reduction Reaction Catalyzed by Carbon-Supported Platinum Few-Atom Clusters:Significant Enhancement by Doping of Atomic Cobalt

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Research 2020年第1期2020卷 1756-1767页

作者： Bingzhang Lu Qiming liu Forrest Nichols Rene Mercado David Morris Ning Li Peng Zhang Peng Gao Yuan Ping Shaowei Chen Department of Chemistry and Biochemistry University of California1156 High StreetSanta CruzCalifornia 950564USA Department of Chemistry Dalhousie University6274 Coburg RoadHalifaxNova ScotiaCanada B3H 4R2 International Center for Quantum Materials School of PhysicsPeking UniversityBeijing 100871China Electron Microscopy Laboratory School of PhysicsPeking UniversityBeijing 100871China Collaborative Innovation Centre of Quantum Matter Beijing 100871China

Oxygen reduction reaction(ORR)plays an important role in dictating the performance of various electrochemical energy *** platinum nanoparticles have served as the catalysts of choice towards ORR,minimizing the cost of the catalysts by diminishing the platinum nanoparticle size has become a critical route to advancing the technological ***,first-principle calculations show that carbon-supported Pt9 clusters represent the threshold domain size,and the ORR activity can be significantly improved by doping of adjacent cobalt *** is confirmed experimentally,where platinum and cobalt are dispersed in nitrogen-doped carbon nanowires in varied forms,single atoms,few-atom clusters,and nanoparticles,depending on the initial *** sample consisting primarily of Pt_(2~7)clusters doped with atomic Co species exhibits the best mass activity among the series,with a current density of 4:16Amg^(-1)_(Pt)at+0.85V *** that is almost 50 times higher than that of commercial Pt/C.

关键词： platinum Oxygen cobalt

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Implementation of a Particle Accelerator Beam Dynamics Code on Multi-Node GPUs

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Journal of Software Engineering and Applications 2019年第9期12卷 321-338页

作者： Zhicong liu Ji Qiang lawrence Berkeley National Laboratory Berkeley CA USA Key Laboratory of Particle Acceleration Physics and Technology Institute of High Energy Physics Chinese Academy of Sciences Beijing China

Particle accelerators play an important role in a wide range of scientific discoveries and industrial applications. The self-consistent multi-particle simulation based on the particle-in-cell (PIC) method has been used to study charged particle beam dynamics inside those accelerators. However, the PIC simulation is time-consuming and needs to use modern parallel computers for high-resolution applications. In this paper, we implemented a parallel beam dynamics PIC code on multi-node hybrid architecture computers with multiple Graphics Processing Units (GPUs). We used two methods to parallelize the PIC code on multiple GPUs and observed that the replication method is a better choice for moderate problem size and current computer hardware while the domain decomposition method might be a better choice for large problem size and more advanced computer hardware that allows direct communications among multiple GPUs. Using the multi-node hybrid architectures at Oak Ridge Leadership Computing Facility (OLCF), the optimized GPU PIC code achieves a reasonable parallel performance and scales up to 64 GPUs with 16 million particles.

关键词： Particle Accelerator Particle-In-Cell GPU Parallel Beam Dynamics Simulation

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Comparative analysis of 12 water lily plastid genomes reveals genomic divergence and evolutionary relationships in early flowering plants

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Marine Life Science & Technology 2024年第3期6卷 425-441页

作者： Weicai Song Wenbo Shi Huan Wang Zirui Zhang Ruiqing Tao Jin liu Shuo Wang Michael S.Engel Chao Shi College of Marine Science and Biological Engineering Qingdao University of Science and TechnologyQingdao 266042China Plant Germplasm and Genomics Center Germplasm Bank of Wild Species in Southwest ChinaKunming Institute of BotanyThe Chinese Academy of SciencesKunming 650204China Yunnan Institute of Tropical Crops Xishuangbanna 666100China American Museum of Natural History New YorkNY 10024-5192USA Natural History Museum and Department of Ecology&Evolutionary BiologyUniversity of KansasLawrenceKS 66045USA

The aquatic plant Nymphaea,a model genus of the early flowering plant lineage Nymphaeales and family Nymphaeaceae,has been extensively ***,the availability of chloroplast genome data for this genus is incomplete,and phylogenetic relationships within the order Nymphaeales remain *** this study,12 chloroplast genomes of Nymphaea were assembled and analyzed for the first *** genomes were 158,290-160,042 bp in size and contained 113 non-repeat genes,including 79 protein-coding genes,30 tRNA genes,and four rRNA *** also report on codon usage,RNA editing sites,microsatellite structures,and new repetitive sequences in this *** genomics revealed that expansion and contraction of IR regions can lead to changes in the gene ***,it was observed that the highly variable regions of the chloroplast genome were mainly located in intergenic ***,the phylogenetic tree showed the order Nymphaeales was divided into three families,and the genus Nymphaea can be divided into five(or three)subgenera,with the subgenus Nymphaea being the *** divergence times of nymphaealean taxa were analyzed,with origins of the order Nymphaeales and family Nymphaeaceae being about 194 and 131 million years,*** results of the phylo-genetic analysis and estimated divergence times will be useful for future evolutionary studies of basal angiosperm lineages.

关键词： Aquatic plants Nymphaea Phylogenetic analysis Plastid genomics Structural variation

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