Variational Quantum Chemistry Programs in JaqalPaq

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.     

电子束长程传输中离子通道的振荡特性研究

离子通道可以有效抑制电子束在等离子体环境内传输过程中的径向扩散,已有工作研究了离子通道对电子束的影响,但离子通道建立过程和暂态特性研究则更有助于理解和利用离子通道在电子束长程传输中的作用。本文利用PIC方法对离子通道的时空分布进行二维模拟,并基于单粒子理论推导出描述离子通道振荡的解析模型,对上述两种模型的结果相互校验。上述模型的计算结果表明,在长程传输过程中,相对论电子束在等离子体内部建立的离子通道是持续周期振荡的,电子束密度、电子束初始半径以及环境等离子体密度都会对离子通道的振荡规律产生影响,针对不同的等离子体环境选择合适的电子束参数可以有效提高离子通道的稳定性,进而提升传输过程中电子束的束流质量。     

Research on the ions' axial temperature of a sympathetically-cooled 113Cd+ ion crystal

Molecular dynamics simulation of a sympathetically-cooled ¹¹³Cd⁺ ion crystal system is achieved. Moreover, the relationship between ions' axial temperature and different electric parameters, including radio frequency voltage and end-cap voltage is depicted. Under stable trapping condition, optimum radio frequency voltage, corresponding to minimum temperature and the highest cooling efficiency, is obtained. The temperature is positively correlated with end-cap voltage. The relationship is also confirmed by a sympathetically-cooled ¹¹³Cd⁺ microwave clock. The pseudo-potential model is used to illustrate the relationship and influence mechanism. A reasonable index, indicating ions' temperature, is proposed to quickly estimate the relative ions' temperature. The investigation is helpful for ion crystal investigation, such as spatial configuration manipulation, sympathetic cooling efficiency enhancement, and temporal evolution.     

Mechanism of defect evolution in H+ and He+ implanted InP

The defect evolution in InP with the 75 keV H⁺ and 115 keV He⁺ implantation at room temperature after subsequent annealing has been investigated in detail. With the same ion implantation fluence, the He⁺ implantation caused much broader damage distribution accompanied by much higher out-of-plane strain with respect to the H⁺ implanted InP. After annealing, the H⁺ implanted InP did not show any blistering or exfoliation on the surface even at the high fluence and the H₂ molecules were stored in the heterogeneously oriented platelet defects. However, the He molecules were stored into the large bubbles which relaxed toward the free surface, creating blisters at the high fluence.     

Preparation of graphene on SiC by laser-accelerated pulsed ion beams

Laser-accelerated ion beams (LIBs) have been increasingly applied in the field of material irradiation in recent years due to the unique properties of ultra-short beam duration, extremely high beam current, etc. Here we explore an application of using laser-accelerated ion beams to prepare graphene. The pulsed LIBs produced a great instantaneous beam current and thermal effect on the SiC samples with a shooting frequency of 1 Hz. In the experiment, we controlled the deposition dose by adjusting the number of shootings and the irradiating current by adjusting the distance between the sample and the ion source. During annealing at 1100 ℃, we found that the 190 shots ion beams allowed more carbon atoms to self-assemble into graphene than the 10 shots case. By comparing with the controlled experiment based on ion beams from a traditional ion accelerator, we found that the laser-accelerated ion beams could cause greater damage in a very short time. Significant thermal effect was induced when the irradiation distance was reduced to less than 1 cm, which could make partial SiC self-annealing to prepare graphene dots directly. The special effects of LIBs indicate their vital role to change the structure of the irradiation sample.     

In-situ TEM observation of the evolution of helium bubbles in Mo during He+ irradiation and post-irradiation annealing

The evolution of helium bubbles in purity Mo was investigated by in-situ transmission electron microscopy (TEM) during 30 keV He⁺ irradiation (at 673 K and 1173 K) and post-irradiation annealing (after 30 keV He⁺ irradiation with the fluence of 5.74×10¹⁶ He⁺/cm² at 673 K). Both He⁺ irradiation and subsequently annealing induced the initiation, aggregation, and growth of helium bubbles. Temperature had a significant effect on the initiation and evolution of helium bubbles. The higher the irradiation temperature was, the larger the bubble size at the same irradiation fluence would be. At 1173 K irradiation, helium bubbles nucleated and grew preferentially at grain boundaries and showed super large size, which would induce the formation of microcracks. At the same time, the geometry of helium bubbles changed from sphericity to polyhedron. The polyhedral bubbles preferred to grow in the shape bounded by {100} planes. After statistical analysis of the characteristic parameters of helium bubbles, the functions between the average size, number density of helium bubbles, swelling rate and irradiation damage were obtained. Meanwhile, an empirical formula for calculating the size of helium bubbles during the annealing was also provided.     

钕敏化多层壳纳米结构的增强型染料敏化上转换发光

对于稀土离子掺杂的上转换发光,由于稀土离子吸收截面小、吸收范围窄,导致其发光强度受限.最近,在稀土上转换纳米粒子的表面连接近红外染料分子敏化发光,被证实是提高上转换发光强度的有效策略.然而,将染料分子连接经典的稀土Yb掺杂纳米粒子,并不能有效利用染料分子的敏化能力.针对这一问题,本文通过高温热分解法成功制备了Nd3+敏...     

H+和Ar11+激发Si的K壳层X射线发射研究

测量了50–250 keV H⁺和1.0–3.0 MeV Ar¹¹⁺ 轰击Si表面过程中辐射的X射线. 结果表明, 在Ar¹¹⁺入射的情况下, 引起了Si的L壳层上3, 4个电子的多电离.计算了Si的K壳层X射线产生截面, 并将两体碰撞近似(BEA), 平面波恩近似, ECPSSR理论计算与实验值进行了对比. ECPSSR理论与质子产生的截面数据能够很好地符合; 而考虑多电离后, BEA理论与Ar¹¹⁺的实验结果符合较好. 关键词： X射线 高电荷态重离子 多电离     

基于电化学与热能的耦合关系演算聚合物锂离子动力电池的温度状态及分布

基于电化学-热耦合模型研究聚合物锂离子动力电池放电过程热行为, 分析了放电倍率、冷却条件对电池放电过程的温度变化及分布的影响规律. 结果表明: 3C放电时, 模型计算结果与实测结果的平均偏差为0.57 K, 方差为0.15, 说明模型准确度较高. 电芯的平均生热率在整个放电过程中呈现出增加的趋势, 初期和末期增长较快. 大倍率放电时, 与电流密度的平方呈正比的不可逆热所占的比重较大, 小倍率放电时, 电化学反应可逆热占主导. 改善冷却条件能降低电池放电过程的平均温度, 对流传热过程的表面传热系数为5 W/(m²·K), 1 C, 3 C, 5 C放电结束时, 电芯的平均温升为分别为6.46 K, 17.67 K, 27.53 K, 当对流传热过程的表面传热系数增加至25 W/(m²·K)时, 温升比自然对流条件下相同倍率放电时的温度分别降低了2.91 K, 4.68 K, 5.62 K, 但电芯温度分布的不一致性也会加剧. 关键词： 电化学 耦合 锂离子动力电池 温度分布