SATS :: Volume #14

#1341: Implicit DFT


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Young's modulus ≥ 2.1 tpa, breakdown strength ≥ 80 n / m...... 杨氏模量≥2.1tpa,破坏强度≥80n/m…… A series of parameters that only gives from this, Lu Zhou first thinks is a tensile strength very big cable, then again thinks then uses in the automobile or the impact resistance coating on aerospace facilities. 单是从这给出的一系列参数来看,陆舟第一时间想到的便是一根抗拉强度非常大的缆绳,再接着想到的便是用在汽车或者航空航天设备上的抗冲击涂料。 Where can use as for this gadget...... 至于这玩意儿可以用在哪里…… That use may be many. 那用处可就多着了。 Said only makes the cable to use, in the bygone days looked that then can use on the space station, as the fixed radiation the hauling rope of board and solar panel, put in the ground to look to serve as the suspension material of engineering facilities, below arrive at to take the deck brake on aircraft carrier deck. 单说做成缆绳来用,往天上看便可以用在空间站上,作为固定散热板和太阳能板的牵引绳,放到地面上看可以用作工程设备的悬吊材料,下到海里更是能够作为航母甲板上的阻拦索。 Especially the latter, this gadget is not general expensive/noble. 尤其是后者,这玩意儿可不是一般的贵。 But these merely are only one of the material uses. 而这些仅仅只是这种材料的用途之一。 Lu Zhou believes after and other material of high Young's modulus and high breakdown strength is published, some certainly countless people can find out for him, use that these he has not thought. 陆舟相信等这种高杨氏模量、高破坏强度的材料问世之后,一定有无数人能够替他想出,那些他自己都没有想到的用途。 Returns to above the research. 回到研究本身上面。 Regarding the technical standard that the system gives, the best option that Lu Zhou can think, then has the high tensile strength and dead weight light and plastic strong carbon base material. 对于系统给出的这个技术标准,陆舟能够想到的最佳选项,便是拥有着高抗拉强度、自重轻、可塑性强的碳基材料了。 Especially the enhancement composite material of carbon fiber wait a series of graphite derivation variety. 尤其是碳纤维等等一系列石墨衍生品种的增强复合材料。 This material not only has the broad imaginary space theoretically, makes concrete to calculating above the research of material science, was his old profession. Starts him to make to calculate the material science research time, starts from the carbon material. 这种材料不但在理论上有着广阔的想象空间,具体到计算材料学的研究上面,更是他的老本行了。最开始他做计算材料学研究的时候,就是从碳材料开始入手的。 Therefore, this duty to him, it can be said that a difficulty does not have. 因此,这个任务对他而言,可以说是一点难度都没有。 It looks like gives for nothing to be the same simply! 简直就像是白给一样! Leaves after the laboratory of Professor king Qingping, Lu Zhou has not stopped in Jinling Higher Research institute, but returns to go home directly. 从王清平教授的实验室离开之后,陆舟没有在金陵高等研究院多做停留,而是径直返回到了家中。 Previously when compared the experimental result to revise that mathematical model, in his mind produced suddenly about calculating the idea in material science fundamental research. 先前在对照着实验结果修改那个数学模型的时候,他的脑海中忽然产生了一些关于计算材料学理论研究方面的想法。 Perhaps is because the math and Physics both climb to the lv10 reason, Lu Zhou discovered oneself to the sensitivity of digit as well as physical phenomenon, had arrived at the superb boundary. 也许是因为数学和物理学双双升至lv10的缘故,陆舟发现自己对于数字以及物理现象的敏感,已经到达了出神入化的境界。 Even if only one small to the clue that almost can neglect, in his eyes can still by the infinite enlargement, turning key that can by both hands touching. 即便只是一条微小到几乎可以忽略的线索,在他的眼中也能够被无限的放大,变成可以被双手触摸的钥匙。 No matter this inspiration came from where, the idea in his heart only has one at this moment. 不管这股灵感来自于何处,他此时此刻心中的想法都只有一个。 That has not then dissipated while this inspiration, records it. 那便是趁着这股灵感还未消散,将它记录下来。 Went upstairs to arrive at the study room, told after Xiao Ai helped oneself made one cup of coffee, Lu Zhou then sits before the desk, scratch paper even shop/spread who led from the laboratory on table. 上楼来到了书房,吩咐了小艾帮自己泡一杯咖啡之后,陆舟便坐在了书桌前,将从实验室带回来的草稿纸平铺在了桌上。 According to pilot model design the material A density of experiment flow synthesis is low, formed the fluffy group shape material after the deposition, and diameter of carbon nanotube is extremely non-uniform......” “根据原始模型设计的实验流程合成的材料a密度较低,在沉积之后形成了蓬松的团状物质,且碳纳米管的直径极度不均匀……” However the reason that creates such result should be the single body vinyl cyanide is not sufficient after the radical polymerization response, formed a lot of intermediary products, causing Stage 3 staircase reaction not fully...... formed that foaming state mix material finally.” “而造成这样结果的原因应该是单体丙烯腈经自由基聚合反应不充分,形成了大量中间产物,导致第三阶段反应进行不充分……最后形成了那个泡沫状的混合物质。” tut tut, interesting.” 啧啧,有趣。” Let Lu Zhou have the interest actually not that group of foaming states mixture, when is he to the computation model modifies, some interesting phenomenon of discovery. 陆舟产生兴趣的倒不是那团泡沫状的混合物,而是他在对计算模型进行修正时,发现的一些非常有意思的现象。 Seriously after thinking deeply about a while, he takes to begin a stroke, wrote one line of writing in a scratch paper beginning work preparation of soil of blank. 认真思索了一会儿之后,他拿起笔,在一张空白的草稿纸上工整地写了一行文字。 Implicit DFT 【隐式密度泛函方法】 Looks that this line was refined the writing the inspiration, the corners of the mouth of Lu Zhou pulls a happy expression. 看着这行被提炼成文字的灵感,陆舟的嘴角不由牵起了一丝笑意。 Generally speaking, when a difficult problem was written clearly, it has solved half. 一般而言,当一个难题被清清楚楚地写出来,它就已经解决一半了。 At least, to him is so! 至少,对于他来说是如此! The so-called implicit functional density, is one type compared to the computation material science method of explicit functional density, is calculating the material science fundamental research domain is a quite popular research direction. 所谓隐式泛函密度,便是一种相对于显式泛函密度的计算材料学方法,在计算材料学的理论研究领域算是一个较为热门的研究方向。 It is well known, the traditional exchange correlation functional is directly with explicit functional, but with the kohn-shan track wave function that the electron density function expressed as the expression method of direct variable, was the implicit expression functional. 众所周知,传统的交换相关能泛函是直接用电子密度函数表示的显式泛函,而用kohn-shan轨道波函数作为直接变量的表示方法,便是隐式泛函。 The simplest implicit expression functional is the fock exchange energy, often is called in the linguistic environment of density functional theory precise related. 最简单的隐式泛函就是fock交换能,在密度泛函理论的语境中常被称为精确相关。 Regarding the molecular system, uses the implicit expression functional to be able in small computation load to issue to be equivalent to the second-order many body pertubation theory relatively the precision, therefore the implicit DFT was widely regarded as the computation material science research technique of having the broad prospects. 对于分子体系而言,使用隐式泛函能在相对较小的计算量下达到相当于二阶多体微扰理论的精确度,因此隐式密度泛函方法被广泛看作一种拥有着广阔前景的计算材料学研究方法。 However, although has so forth a little, but its shortcoming is also very obvious. For example the accuracy is limited, for example including is unable accurate description vander waal interaction wait, but this regarding studying the solid state material is almost fatal. 然而,虽然有着诸如此类的有点,但其缺点也很明显。比如准确性有限,比如包括无法准确描述范德华相互作用等等,而这对于研究固体材料来说几乎是致命的。 Therefore the implicit DFT when the research solid state material applies are relatively few, and only in certain domains have made certain progress......, moreover this is in the computation strength the situation of substantial growth. 因此隐式密度泛函方法在研究固体材料的时候应用相对较少,并且只在某些领域取得过一定的进展……而且这还是在计算力得到巨大发展的情况下。 At present, arouses the academic circle extensive interest bases on heat insulation connection fluctuation-dissipation theorem related the implicit expression functional, it widely was regarded as the research to overcome the implicit functional density the deficiency breach. 目前,引起学术界广泛关注的是基于绝热关联涨落耗散定理的隐式相关泛函,其被广泛看作是研究克服隐式泛函密度的不足之处的突破口。 However this kind of functional issue is also big, particularly the huge computation load most powerful legacy computer should still feel thorny even, therefore at present this/should research direction is also at to the exploratory research of simple system. 然而这类泛函的问题也不小,尤其是庞大的计算量即使是最强大的传统计算机也会感到棘手,因此目前该研究方向还处在对简单体系的探索性研究上。 But at this moment Lu Zhou must do is, this method from the simple system , to promote to relatively quite complex carbon material research in! 陆舟此刻要做的便是,将这种方法从简单体系,推广到相对较为复杂的碳材料研究上! Once this research succeeds, will be huge regarding entire carbon fiber composite the help of research area, its significance will even exceed that he studies Young's modulus ≥ 2.1 tpa, breakdown strength ≥ 80 n / m......” material! 这项研究一旦成功,对于整个碳复合材料的研究领域的帮助都将是巨大的,其意义甚至将超越他所研究的那个“杨氏模量≥2.1tpa,破坏强度≥80n/m……”的材料本身! The tip on hand has not stopped tiny bit, completed title later Lu Zhou, penetrated quickly to proposition's exploration during. 手上的笔锋没有一丝一毫地停顿,完成了标题之后的陆舟,很快深入到了对命题本身的探索之中。 According to the h-k theorem, the ground state energy of system functional can be expressed as: eg \ { p ( r ) } = e \ { p ( r ) } + ∫ v ( r ) p ( r ) dr......】 【根据h-k定理,系统的基态能量泛函可表示为:eg\{p(r)}=e\{p(r)}+∫v(r)p(r)dr……】 But functional E \ { p ( r ) } can be expressed as: E \ { p ( r ) } = t \ { p ( r ) } + 1 / 2 ∫ ∫ \ { p ( r) \ { p ( r) drdr + exc \ { p ( r ) }......】 【而泛函e\{p(r)}可表示为:e\{p(r)}=t\{p(r)}+1/2∫∫\{p(r)\{p(r)drdr+exc\{p(r)}……】 【......】 【……】 An all various professions mathematical formula flows from the pen tip, is trickle ordinary like the mountain stream, with that bursts out, but the inspiration formed the rivers and streams together, flows rapidly entering the sea! 一行行算式从笔尖之下流淌而出,如同涓涓溪水一般,与那迸发而出的灵感一同汇成了江河,奔流入海! All inspiration about the material, in at this moment can see number, weaves the language that can be read aloud reads. 一切关于物质的灵感,在此时此刻都被看得见的数字,编织成了可以被诵念的语言。 But under covering of this great net, all actions and physical properties was included, all that strict became the language of math to the logic of making one shivering abstractly, and was replied by the method of math! 而在这张巨网的笼罩之下,一切作用力与物理特性都被囊括其中,全都被那严密到令人颤抖的逻辑抽象成了数学的语言,并被数学的方法所回答! Then, is introduces the shrodinger equation-” “然后,是引入shrodinger方程-” The mouth is meditating gently, was pinched by Lu Zhou in the tip of fingertip, like a sharp short-sword, put a forceful path on the paper, punctured that to cover the labyrinth end point the thick fog. 嘴里轻轻地默念着,被陆舟捏在指尖的笔锋,如同一把锋利的短剑,在纸上划出了一道铿锵有力的轨迹,同时也刺破了那遮盖住迷宫终点的浓雾。 Looks result that is almost appearing gloriously on the paper, the pupil of Lu Zhou was even more bright, the brow that tightens slightly also relaxed a curve of smile finally. 望着那几乎跃然纸上的结果,陆舟的瞳孔愈发的明亮了,微微紧锁的眉头也终于松弛了一丝微笑的弧度。 Although also has from the end point does not know that the far road must walk. 虽然距离终点还有不知道多远的路要走。 But the intuition about science has told him, he was away from the end point to be close! 但关于科学的直觉已经告诉他,他距离终点已经非常接近了! Time one minute one second of past. 时间一分一秒的过去。 Sun also gradually from just in the air, moved a horizon corner/horn. 太阳也逐渐从正空中的,挪到了天边一角。 Under with the weather of out of the window is completely finally dark, the treeshady lane both sides street lights start to shine, at this moment Lu Zhou lifted the head length to exhale finally, stops in the hand almost to be pinched the pen of giving off heat. 随着窗外的天色终于完全暗下,林荫小道两侧的路灯开始亮起,这一刻陆舟终于抬起头长出了一口气,停下了手中几乎被捏到发热的笔。 „...... The implicit DFT also has the broad prospect regarding the research of carbon fiber composite, it has at least been promoted this domain now.” “……隐式密度泛函方法对于碳复合材料的研究同样拥有着广阔的前景,至少现在它已经被推广到了这一领域。” At the same time, this can also be promotes from the simple system this/should method to the breach of complex cluster.” “与此同时,这也可以算是一个将该方法从简单体系推广到复杂体系的突破口了。” Although behind this also has to be worth further space of excavation.” “虽然这背后还有值得进一步挖掘的空间。” But, arrived temporarily here is good.” “但,暂时就到这里好了。” Then, Lu Zhou somewhat smiles satisfied, placed the pen in hand one side. 说罢,陆舟有些满意地笑了笑,将手中的笔放在了一边。 But almost in him just the same time that the pen put down, one line of pale blue writing, appear beyond expectation in him at present. 而几乎就在他刚刚将笔放下的同一时间,一行淡蓝色的文字,出乎意料地浮现在了他的眼前。 At first also thinks was misread, Lu Zhou blinks subconsciously. 起初还以为是自己看错了,陆舟下意识地眨了眨眼睛。 However, that line of pale blue writing, not, because his blinking, but gloomy half a point, was still such clear, and is unable to neglect...... 不过,那行淡蓝色的文字,并没有因为他的眨眼而黯淡半分,仍然是那样的清晰且无法让人忽略…… Congratulates the host, completes the task!】 【恭喜宿主,完成任务!】
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