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简介：为了提供指令因为推进器的计算用身体在壳推进器相互作用的学习导致了速度，强迫途径，三个方法被用来计算推进器导致的速度：1)自我推进测试的平均Reynolds的海军司烧(RANS)模拟，2)推进器的RANS模拟开的水测试，并且3)推进器的动量理论。从开始的二个方法的结果对试验性的数据被验证估计计算流动领域的精确性。戳身份方法被采用获得进展速度，它然后被用来导出推进器来自全部的速度地的导致的速度。开始的二条途径计算的结果是靠近的，当那些显著地从动量理论被过高估计时。介绍结果能证明为用身体力量途径的自我推进的另外的计算有用。

简介：表面在nanostructured材料和元素的物理、机械的行为起一个重要作用，然而，弄弯的稳固的表面的表面精力充分没被理解。在现在的信，在FCC铜的球形的粒子和洞的表面精力被嵌入的原子方法计算。数字模拟表明原子精力的分发在弄弯的表面上是不一致的。然而，当球形的洞或粒子的半径比4nm大时，不管它的地点和半径，平均表面精力密度保持几乎不变。

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简介：一个范围队列模型被介绍计算tubridmedia的Mueller矩阵。与单个散布近似结合了，backscatteringMueller矩阵oftubrid媒介能被Mie很快计算理论。数字结果同意backscatteringMueller地席米饭的方位角的依赖“从澡盆的s模式根除媒介，它显示对Mueller矩阵的主要贡献”模式来自范围队列散布的单身者，并且多重散布当高顺序的修正不改变模式，考虑了。数字分析表明Mueller矩阵的对比“模式将从事件点随媒介和距离的集中的增加减少。

简介：Wegivehereanoverviewoftheorbital-freedensityfunctionaltheorythatisusedformodelingatomsandmolecules.Wereviewtypicalapproximationstothekineticenergy,exchange-correlationcorrectionstothekineticandHartreeenergies,andconstructionsofthepseudopotentials.Wediscussnumericaldiscretizationsfortheorbital-freemethodsandincludeseveralnumericalresultsforillustrations.

简介：Theratioofnonsynonymoussubstitutionrate(Ka)tosynonymoussubstitutionrate(Ks)iswidelyusedasanindicatorofselectivepressureatsequencelevelamongdifferentspecies,anddiversemutationmodelshavebeenincorporatedintoseveralcomputingmethods.Wehavepreviouslydevelopedanewγ-MYNmethodbycapturingakeydynamicevolutiontraitofDNAnucleotidesequences,inconsiderationofvaryingmutationratesacrosssites.WenowreportafurtherimprovementofNG,LWL,MLWL,LPB,MLPB,andYNmethodsbasedonanintroductionofgammadistributiontoillustratethevariationofrawmutationrateoversites.Thenoveltycomesintwoways:(1)weincorporateanoptimalgammadistributionshapeparameteraintoγ-NG,γ-LWL,γ-MLWL,γ-LPB,γ-MLPB,andγ-YNmethods;(2)weinvestigatehowvariablesubstitutionratesaffectthemethodsthatadoptdifferentmodelsaswellastheinterplayamongfourevolutionalfeatureswithrespecttoKa/Kscomputations.Ourresultssuggestthatvariablesubstitutionratesoversitesundernegativeselectionexhibitanoppositeeffectonωestimatescomparedwiththoseunderpositiveselection.WebelievethatthesensitivityofournewmethodshasbeenimprovedthanthatoftheiroriginalmethodsunderdiverseconditionsanditisadvantageoustointroducenovelparametersforKa/Kscomputation.

简介：Therearethreebasicmethodsinradiativetransfercalculations,i.e.,line-by-line(LBL)integration,correlatedk-distributionmethod,andbandmodel.TheLBLintegrationisthemostaccurateofall,inwhich,therearetwoquadraturealgorithmsnamedinthispaperasintegrationbylinesandbysamplingpointswhencalculatingatmospherictransmittanceintheconsideredwavenumberregion.BecausetheLBLintegrationisthemostexpensiveofall,itisnecessaryandimportanttosavecalculationtimebutincreasecalculationspeedwhenitisputintouseinthedailyoperationinatmosphericremotesensingandatmosphericsounding.AsimplifiedLBLmethodisgiveninthispaperonthebasisofintegrationbylines,whichincreasescomputationalspeedgreatlywithkeepingthesameaccuracy.Then,wediscusstheeffectsofdifferentcutoffschemesonatmosphericabsorptioncoefficient,transmittance,andcoolingrateunderbothofaccurateandsimplifiedLBLmethodsindetail.Therearefourcutoffschemesdescribedinthispaper,i.e.,CUTOFFs1,2,3,and4.Itisshownbythisnumericalstudythatthewaytocutoffspectralline-winghasagreateffectontheaccuracyandspeedofradiativecalculations.TherelativeerrorsofthecalculatedabsorptioncoefficientsforCUTOFF2arethelargestunderdifferentpressures,whileforCUTOFF1,theyarelessthan2%atmostofsamplingpointsandforCUTOFFs3or4,theyarealmostlessthan5%inthecalculatedspectralregion,however,thecalculationtimeisreducedgreatly.WefindinthisstudythatthetransmittanceintheloweratmosphereisnotsensitivetodifferentLBLmethodsanddifferentcutoffschemes.Whereasforthehigheratmosphere,thedifferencesoftransmittanceresultsbetweenCUTOFF2andeachofotherthreecutoffschemesarethebiggestofallnomatterfortheaccurateLBLorforthesimplifiedLBLintegrations.Bycomparison,thebestandoptimizedcutoffschemeisgiveninthispaperfinally.

简介：平衡格子常数，体积模量的温度依赖，规范的体积V/V-0的压力依赖，有弹性的常数C-ij和LaNi5水晶的体积模量用在GGA-PBE的假潜在的方法概括了的第一原则的飞机波浪被获得坡度近似以及伪泛音Debye模型。我们分析在体积模量和温度之间的关系直到1000K并且在不同温度获得在体积模量B和压力之间的关系。体积模量B与增加压力单调地增加，这被发现。而且，Debye温度的压力依赖和格子常数的压力衍生物成功地也被获得。计算结果与试验性的数据和另外的理论结果一致。

简介：Inaclassicallayoutprocessofafanthequantityoflossesisestimatedasasumandexpressedintheoverallefficiencyrateη.Howeverthecharacteristicofthepressurerise,thelossesandtheefficiencyratebesidethedesignpointisnotknown.Againstthisbackgroundanumericalmodelwasdevelopedtocalculatequantitativevaluesofoccurringlossesatradialfanimpellersatanearlystageinthedesignprocess.Itallowstoestimatethepressureriseandefficiencyrateofagivenfangeometryatandbesidethedesignpoint.Thephysicsoflossesaredescribedinliterature,butobtainingquantitativevaluesisstillachallenge.Ascommoninhydraulictheorythelossesarecalculatedwithanalyticformulassupportedbycoefficientsandefficiencyrates,whichhavetobedeterminedempirically.Thispapershowsthemethodhowtodeterminethecoefficientsforagivenradialfan.Thereforearepresentativeradialfanwithbackwardcurvedbladeswasdesignedinreferencetoclassicaldesignguidelines.PerformancemeasuringwasdoneconformtoISO5801.Theflowwascalculatedat8differentoperationpointsusingCFDmethods.TheRANSequationsaresolvedbyusingtheSST-k-omegaturbulencemodel.Theflowdomainconsistsofonebladesectionincludinginletchannelandoutflowchamber.Spatialdiscretizationisdonebyablock-structuredmeshofapprox.1.8millioncells.Performancedatashowaverygoodagreementbetweenmeasurementandcalculation.

简介：Thediffusionmechanismofboroninbcc-Fehasbeenstudiedbyfirst-principlescalculations.Thediffusioncoefficientsoftheinterstitialmechanism,theB–monovacancycomplexmechanism,andtheB–divacancycomplexmechanismhavebeencalculated.ThecalculateddiffusioncoefficientoftheinterstitialmechanismisD0=1.05×10-7exp（-0.75eV/kT）m2·s-1,whilethediffusioncoefficientsoftheB–monovacancyandtheB–divacancycomplexmechanismsareD1=1.22×10-6f1exp（-2.27eV/kT）m2·s-1andD2≈8.36×10-6exp（-4.81eV/kT）m2·s-1,respectively.Theresultsindicatethatthedominantdiffusionmechanisminbcc-Feistheinterstitialmechanismthroughanoctahedralinterstitialsiteinsteadofthecomplexmechanism.ThecalculateddiffusioncoefficientisinaccordancewiththereportedexperimentresultsmeasuredinFe–3%Si–Balloy（bccstructure）.Sincethenon-equilibriumsegregationofboronisbasedonthediffusionofthecomplexesassuggestedbythetheory,ourcalculationreasonablyexplainswhythenon-equilibriumsegregationofboronisnotobservedinbcc-Feinexperiments.

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简介：Thispapercarriesoutthedensityfunctionaltheorycalculationstostudytheadsorbate-substrateinteractionbetweentetraceneandCusubstrates(Cu(110)andCu(100)surface).Oneachofthesurfaces,twokindsofgeometryarecalculated,namely'flat-lying'modeand'uprightstanding'mode.For'flat-lying'geometry,themoleculeisfoundtobealignedwithitslongermolecularaxisalongclose-packeddirectionofthesubstratesurfaces.For'uprightstanding'geometry,thelongaxisoftetraceneisfoundtobeparalleltothesurfacenormalofthesubstrateonCu(110)surface.However,tetraceneappearsas'tilted'modeonCu(100)surface.Structureswith'flat-lying'modehavemuchlargeradsorptionenergyandchargetransferuponadsorptionthanthatwith'uprightstanding'mode,indicatingthepreferenceof'flat-lying'geometryonbothCu(110)andCu(100)surface.

简介：拓扑的半金属是量物质的最新发现的状态，它从绝缘体扩大了拓扑的状态的概念到金属并且在最近的年里吸引了大研究兴趣。一般来说，有三种拓扑的半金属，也就是迪拉克半金属，Weyl半金属，和节的线半金属。节的线半金属能为另外的拓扑的状态被看作先锋状态。例如，从如此的节的线开始说，节的线结构可能演变为Weyl点，把点变换成迪拉克，或由介绍联合的纺纱轨道(SOC)或集体术语成为拓扑的绝缘体。在这篇评论论文，我们介绍显示出节的线半金属状态的理论材料，包括所有碳Mackay-Terrones水晶(MTC)，anti-perovskiteCu3PdN，压的黑磷，和材料的帽子3家庭，并且我们在场为获得物质的如此的新奇状态的设计原则。

简介：点速度和推迟的沉积集中大小被用来在沙床河里计算全部的沉积分泌物。有修改爱因斯坦点过程(SEMEPP)的系列扩大的计算取决于谷物直径ds和安定速度，流动深度h砍速度u*,和采样深度hp。这个过程由使用点沉积集中和速度大小扩大修改爱因斯坦过程(MEP)的适用性。这个过程从科尔曼用实验室数据被测试，并且从Enoree，中间的RioGrande和密西西比河回答大小。在从0.17m到33.5m和沉积集中的流动深度在124verticals上基于801点大小计算的精确性取决于的不到0.1kgL−1,u*/和hp/ds。当时，象SEMEPP一样的点测量技术是很相配的u*/5当90%流动深度被取样时，60%全部的沉积在哪儿至少装载，被测量。从点大小的沉积分泌物的决心在深河里是很精确的什么时候hp/ds>10,000，并且u*/>10。点大小不为浅河和实验室斜槽是很相配的在哪儿h<0.5m并且什么时候u*/<2。

简介：原子的电的偶极子polarizabilities在许多不同物理应用是很重要的，例如精确原子频率标准。这些性质的计算很重要、挑战性。我们建议计算策略由使用电子关联能足够地被考虑的一套高质量的轨道的底变化地与高精确计算频率依赖者偶极子polarizabilities。Na的扎根的状态的静态的polarizabilities被如此的一个方法精确地计算并且能直接与精确实验测量相比。计算结果在对在大约0.1%以内的可得到的试验性的大小的优秀同意，它表明我们的策略的有效性。我们的计算策略有一个宽用法，不是仅仅在polarizibilies，而且在象散布的电子原子的理论处理那样的另外的地里处理。用一样的轨道的底，我们执行Na的精确计算[?]亲密关系。我们的计算亲密关系在对在0.1%以内的精确激光光谱学大小的优秀同意。[从作者抽象]

简介：Usingdensityfunctionalmethods,somepropertieswerestudiedsuchastheenergiesandcompositionsoffrontiermolecularorbitalsandtheatomiccharges,whicharerelatedtothereactivebehaviorofthioureascontainingdifferentN-substituentgroupings.ThecalculationresultsindicatethattheN-substituentgroupingshavesignificanteffectontheflotationperformanceofthioureacollectors.Theorderofelectron-donatingabilityisN-propyl-N'-benzyl-thiourea(PBZYTU)>N-propyl-N'-ethyl-thiourea(PETU)>N-propyl-N'-allyl-thiourea(PALTU)>>N-propyl-N'-acetyl-thiourea(PACTU)>N-propyl-N'-ethoxycarbonyl-thiourea(PECTU)>N-propyl-N'-benzoyl-thiourea(PBZOYTU),andtheorderoffeedback-electron-acceptingabilityisPBZOYTU>PACTU>PECTU>>PALTU>PETU>PBZYTU.ThisimpliesthatPBZOYTU,PACTUorPECTUcanreactwithcopperatomshaving(t2g)6(eg)3Cu(II)ort6e4Cu(I)configurationonthesurfacesofcoppersulfidemineralsthroughnormalcovalentbondandbackdonationcovalentbond,andexhibitexcellentlycollectingperformanceforcoppersulfideminerals.Theseareconsistentwiththeexperimentaldatareportedintheliteratures.

简介：BycombiningtheB-splinebasissetwithmodelpotential(B-spline+MP),wepresentoscillatorstrengthspectraofRydbergLiatomsinexternalfields.Thephotoabsorptionspectraareanalyzed.Overthenarrowenergyrangesconsideredinthispaper,thestructureofthespectracanbeindependentoftheinitialstatechosenforagivenatom.Ourresultsareingoodagreementwithprevioushigh-precisionexperimentaldataandtheoreticalcalculations,wheretheR-matrixapproachtogetherwithmultichannelquantumdefecttheory(R-matrix+MQDT)wasused.ItissuggestedthatthepresentmethodscanbeappliedtodealwiththeoscillatorstrengthspectraofRydbergatomsincrossedelectricandmagneticfields.

简介：Birefringenceattractsincreasingattentionduetoitsextensiveapplicationsintheimagingspectrometer,laserdevicesandopticalcomponents.Stimulatedbythediscoveryofthegiantbirefringence(GBF)inLaOBiS_2andAFBiS2,weexploreitsoriginbycheckingthreecompoundswithandwithouttheBiS_2layer:Bi_2OS_2(i.e.,BiOBiS_2),Bi_2O_2SandLaOAlS_2.ItisdemonstratedthatGBFappearsonlyinthecompoundswiththeBiS_2layerandisfurthermoreconfirmedinMOBiS_2(M=AI,Ga,InandSc)compounds.Theresultisusefulfordiscovering/developingnew-typebirefringentcrystalorevenmultifunctionalmaterials.

简介：(连续)为电子结构的答案的计算的不同订单的有限元素近似在一些报纸被建议，这些途径的表演正在变得可估计并且现在很好被理解。在这份出版物，作者建议由联合有限元素网孔的精炼为完整潜力的电子结构计算扩大这discretization，在溶液随溶液主要是常规的区域的多项式近似的度的增加是很单个的的地方。近似性质的增加的这联合，做在一priori或一种posteriori方式，甚至当答案是单个的时，是著名的通常关于自由的度的数字生产最佳的指数的类型集中率。这里执行的分析在Hartree-Fock和Kohn假冒的问题的情况中支撑这个性质。