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Coherent state path integral Monte Carlo 相干状态路径积分蒙特卡罗
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2025-11-22 DOI: 10.1140/epjd/s10053-025-01077-9
Riccardo Fantoni

We propose a new quantum simulation method for a many-body quantum liquid of identical particles at finite (nonzero) temperature. The new scheme expands the high-temperature density matrix on the overcomplete set of single particles coherent states of John Rider Klauder instead of the usual plane waves as in conventional path integral methods. One is free to tune the elastic constant and/or the mass of the harmonic oscillator subtending the coherent states so as to maximize the computational efficiency of the algorithm. We prove that in the limit of an extremely stiff harmonic oscillator the results for the internal energy tend toward the correct expected values. Moreover, we suggest that a stiff harmonic oscillator could allow the use of larger (imaginary) timesteps. This additional degree of freedom is the characteristic feature of our new algorithm and is not available in more conventional path integral methods.

我们提出了一种新的有限(非零)温度下相同粒子的多体量子液体的量子模拟方法。新方案将高温密度矩阵扩展到John Rider Klauder的单粒子相干态的过完备集上,而不是传统路径积分方法中通常的平面波上。人们可以自由地调整对应于相干态的谐振子的弹性常数和/或质量,从而使算法的计算效率最大化。我们证明了在极刚性谐振子的极限下,内能的结果趋向于正确的期望值。此外,我们建议刚性谐振子可以允许使用更大的(虚)时间步长。这种额外的自由度是我们的新算法的特征,在更传统的路径积分方法中是不可用的。
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引用次数: 0
Quantum-mechanical analysis of semi-forbidden transitions and lasing in the titanium atom 钛原子半禁跃迁和激光的量子力学分析
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2025-11-22 DOI: 10.1140/epjd/s10053-025-01093-9
T. V. Koshlan, K. G. Kulikov

In this work, we present a comprehensive quantum-mechanical analysis of the spectral properties of the titanium atom, with emphasis on semi-forbidden (intercombination) electronic transitions. The calculations are performed within density-functional theory (DFT) including spin–orbit coupling, and the Kohn–Sham equations are solved numerically by a conjugate-gradient method, yielding high accuracy at moderate computational cost. Oscillator strengths and transition characteristics are obtained within time-dependent DFT using the Casida formalism, which enables a consistent treatment of correlation effects and multiplet structure. Particular attention is paid to the mechanisms of population inversion and to comparisons between theory and experiment. The results validate the proposed approach and demonstrate its potential for applications to complex atomic systems in astrophysics, materials science, and quantum optics.

Four-level system: optical pumping, laser emission, collisions, and spontaneous decays

在这项工作中,我们对钛原子的光谱特性进行了全面的量子力学分析,重点是半禁止(互合)电子跃迁。在包含自旋-轨道耦合的密度泛函理论(DFT)中进行计算,并采用共轭梯度法对Kohn-Sham方程进行数值求解,计算成本适中,精度较高。振荡器强度和跃迁特性在时间依赖的DFT中使用Casida形式获得,这使得相关效应和多重结构的处理一致。特别注意到人口反转的机制和理论与实验之间的比较。结果验证了所提出的方法,并展示了其在天体物理学、材料科学和量子光学等复杂原子系统中的应用潜力。四能级系统:光泵浦、激光发射、碰撞和自发衰变
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引用次数: 0
Reassessing Gaussian-type orbital and B-spline basis functions for accurate calculations of atomic properties: application to (^{133})Cs 为精确计算原子性质而重新评估高斯型轨道和b样条基函数:在(^{133}) Cs中的应用
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2025-11-17 DOI: 10.1140/epjd/s10053-025-01092-w
Vipul Badhan, Bindiya Arora

The choice of basis functions plays a vital role in performing accurate calculations of atomic properties. An alternative to the commonly used Gaussian-type orbitals (GTOs) is the use of B-spline functions, which offer a highly flexible and efficient basis for representing atomic wave functions. The accuracy of an atomic property depends on the quality of the chosen basis functions used to construct single-particle wave functions. This work aims at revisiting the behavior of GTOs and B-spline functions to use them optimally in different atomic calculations so that it can help reduce computational cost. In this context, we analyze the magnetic-dipole hyperfine constants ((A_{fs})) for a number of atomic states in (^{133})Cs. We first analyze results obtained using GTOs and B-splines, which are often used in the literature, followed by redefining them to improve efficiency in the calculation of atomic properties. Our comparative study reveals that an adaptive distribution of GTOs delivers the best results for low- and intermediate-lying states, whereas a kinetically balanced B-spline basis becomes more reliable for high-lying states, especially when a large number of basis functions are employed.

Efficient basis choice improves accuracy and reduces computational cost in atomic property calculations

基函数的选择对原子性质的精确计算起着至关重要的作用。常用的高斯型轨道(GTOs)的另一种替代方法是使用b样条函数,它为表示原子波函数提供了高度灵活和有效的基础。原子性质的准确性取决于用来构造单粒子波函数所选择的基函数的质量。这项工作旨在重新审视gto和b样条函数的行为,以便在不同的原子计算中最佳地使用它们,从而有助于降低计算成本。在这种情况下,我们分析了(^{133}) Cs中许多原子态的磁偶极子超精细常数((A_{fs}))。我们首先分析了文献中经常使用的gto和b样条得到的结果,然后对它们进行了重新定义,以提高原子性质计算的效率。我们的比较研究表明,自适应gto分布在低洼和中洼状态下提供了最好的结果,而动态平衡b样条基对于高海拔状态更可靠,特别是当使用大量基函数时。有效的基选择提高了原子性质计算的准确性,降低了计算成本
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引用次数: 0
Wigner negativity and nonlocal correlations Wigner负性和非局部相关
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2025-11-10 DOI: 10.1140/epjd/s10053-025-01086-8
Michael E. N. Tschaffon, Matthias Freyberger

We investigate whether negative values of Wigner functions purely coming from correlations are sufficient for observing nonlocal correlations. We employ a simple model for superpositions of coherent states and examine how the corresponding Wigner negativity of correlations relates to the violation of a CHSH inequality based on pseudo-spins. We find that a critical amount of this negativity is necessary to violate the inequality, making a nonzero negativity not sufficient for observing nonlocal correlations.

我们研究了纯粹来自相关的Wigner函数的负值是否足以观察非局部相关。我们采用了一个简单的相干态叠加模型,并研究了相应的Wigner负相关与基于伪自旋的CHSH不等式的违反之间的关系。我们发现这个负性的临界量是违背不等式所必需的,使得非零负性对于观察非局部相关是不够的。
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引用次数: 0
The effect of velocity inhomogeneity on the Rayleigh–Taylor instability in quantum plasma 量子等离子体中速度不均匀性对瑞利-泰勒不稳定性的影响
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2025-11-09 DOI: 10.1140/epjd/s10053-025-01084-w
Leila Rajaei, Effat Golpar-Raboky

The Rayleigh–Taylor instability appears at the boundary between fluids of different densities, especially when the denser fluid is subjected to acceleration by the less dense fluid. An important aspect of this phenomenon is the investigation of the stability conditions governing such systems. Several parameters, including the density difference between the two fluids, the length scale of the density inhomogeneity, the initial velocity difference between the two fluids, magnetic fields, viscosity, and collision rate, can significantly affect the stability or instability of the system. To date, several of these factors have been investigated in classical and quantum physics. This phenomenon has been analyzed in both its linear and nonlinear forms. This study considers a collisional magnetic inhomogeneous quantum plasma if the two fluids have inhomogeneous initial velocities. For the velocity inhomogeneity profile modeled in two cases, a linear profile, and a parabolic profile, we have obtained the second ordinary differential equation related to the turbulent velocity. Since the differential equation has no analytical solution, we have used numerical methods to calculate the growth rate curve and obtain the turbulent velocity characteristics in the discontinuity. Then, we investigate the effect of various parameters, such as collision interactions, magnetic fields, quantum effects, and density differences between the two fluids, on the stabilization of the system. In addition, we additionally try to investigate the effect of the two initial fluid velocity profiles on the stabilization of this discontinuity.

Graphical abstract

瑞利-泰勒不稳定性出现在不同密度流体之间的边界上,特别是当密度较大的流体受到密度较小的流体的加速度时。这一现象的一个重要方面是对控制这类系统的稳定性条件的研究。两种流体的密度差、密度非均匀性的长度尺度、两种流体的初始速度差、磁场、粘度和碰撞率等几个参数可以显著影响系统的稳定性或不稳定性。到目前为止,这些因素中的一些已经在经典物理学和量子物理学中得到了研究。对这一现象进行了线性和非线性分析。本研究考虑两种流体初始速度不均匀时的磁非均匀量子等离子体碰撞。对于线性和抛物线两种情况下的速度不均匀分布,我们得到了与湍流速度有关的第二个常微分方程。由于微分方程无解析解,我们采用数值方法计算生长速率曲线,得到不连续区内的湍流速度特性。然后,我们研究了碰撞相互作用、磁场、量子效应和两种流体之间的密度差等各种参数对系统稳定性的影响。此外,我们还试图研究两种初始流体速度剖面对该非连续性稳定性的影响。图形抽象
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引用次数: 0
Ion-acoustic waves and stability analysis in magnetized dusty plasma with combined Kappa–Cairns-distributed electrons 结合kappa - cairns分布电子磁化尘埃等离子体中的离子声波和稳定性分析
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2025-11-07 DOI: 10.1140/epjd/s10053-025-01088-6
Rittika Pain, Sandip Dalui, Sankirtan Sardar, Anup Bandyopadhyay

Considering a combined Kappa–Cairns electron distribution, we have analytically explored the nonlinear dynamics of ion-acoustic solitary waves in a magnetized electron–ion–dusty plasma, encompassing both suprathermal and nonthermal aspects to provide a more realistic characterization. The Korteweg–de Vries–Zakharov–Kuznetsov (KdV–ZK) equation is developed by employing the reductive perturbation approach. The nonlinear coefficient of KdV–ZK equation disappears for certain parametric curves, resulting in modified KdV–ZK equation. The soliton solutions are derived for each case and the consequences of key physical parameters on soliton characteristics are numerically investigated. The small-k perturbation expansion approach is used to investigate the stability of solitary solutions. The numerical research on the impacts of the parameters associated with this system on the growth rate of instability predicts that the enhancements of the propagation angle and the ion gyro-frequency lead to the shrinkage of the maximum growth rate of instability. On the other hand, the enhancements of the suprathermal and nonthermal parameters associated with electron’s distribution lead to the shrinkage of the maximum growth rate of instability. Understanding wave propagation and stability in space and astrophysical dusty plasmas, such as the solar wind, magnetosheath, and wider heliospheric regions, may be improved by the present research.

考虑到联合Kappa-Cairns电子分布,我们分析探讨了磁化电子-离子-尘埃等离子体中离子-声孤波的非线性动力学,包括超热和非热方面,以提供更现实的表征。采用约化微扰方法建立了Korteweg-de Vries-Zakharov-Kuznetsov (KdV-ZK)方程。对于某些参数曲线,KdV-ZK方程的非线性系数消失,得到修正的KdV-ZK方程。推导了每种情况下的孤子解,并对关键物理参数对孤子特性的影响进行了数值研究。用小k摄动展开方法研究了孤立解的稳定性。数值研究了与该系统有关的参数对不稳定增长率的影响,结果表明,传播角和离子陀螺频率的增大导致最大不稳定增长率的减小。另一方面,与电子分布相关的超热和非热参数的增强导致最大不稳定性增长率的缩小。了解波在空间和天体物理尘埃等离子体中的传播和稳定性,如太阳风、磁鞘和更广泛的日球层区域,可以通过本研究得到改进。
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引用次数: 0
Modified topological photonic crystal 改性拓扑光子晶体
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2025-11-07 DOI: 10.1140/epjd/s10053-025-01079-7
Abhradeep Basu, Archita Nath, Suhani Das, Arya Pandey, Aksh Agrawal, Parth Hooda, Chittaranjan Nayak

Topological photonic crystals are innovative optical structures that leverage topological phases to achieve robust photonic bandgaps, exhibiting immunity to structural imperfections and disorder. However, a significant challenge in conventional topological photonic crystal designs has been the difficulty in precisely controlling the position of the transmission peak. To address this limitation, we present a modified topological photonic crystal composed of alternating (hbox {SiO}_2) and (hbox {TiO}_2) layers. This design incorporates a synergistic approach that integrates the transfer matrix method, quarter-wavelength thickness design principles, and iterative optimization of layer parameters to ensure precise wavelength alignment and enhanced spectral control. The proposed modified topological photonic crystal demonstrates superior performance, including wider photonic bandgaps, moderate transmission efficiency, and improved resistance to structural defects.

Top panel: Schematic diagrams of the proposed structure without modification (top) and with modification (bottom), together with the transmission spectra for the symmetric (red) and topological (blue) structures. Bottom panel: Transmission spectra (blue line), average transmission over perturbation (red line), and mean square error (gray shaded region) for the symmetric structure (left), topological structure (middle), and modified topological structure (right).

拓扑光子晶体是一种创新的光学结构,利用拓扑相来实现强大的光子带隙,表现出对结构缺陷和无序的免疫力。然而,传统拓扑光子晶体设计的一个重大挑战是难以精确控制传输峰的位置。为了解决这一限制,我们提出了一个由交替(hbox {SiO}_2)和(hbox {TiO}_2)层组成的改进的拓扑光子晶体。该设计采用了一种协同方法,集成了传递矩阵法、四分之一波长厚度设计原则和层参数的迭代优化,以确保精确的波长对准和增强的光谱控制。改进后的拓扑光子晶体具有更宽的光子带隙、适度的传输效率和更强的抗结构缺陷性能。顶板:未修改结构(上)和修改结构(下)的示意图,以及对称结构(红色)和拓扑结构(蓝色)的透射光谱。下图:对称结构(左)、拓扑结构(中)和改进拓扑结构(右)的透射光谱(蓝线)、平均摄动透射(红线)和均方误差(灰色阴影区)。
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引用次数: 0
Time-dependent oscillators with asymptotically increasing mass: classical and coherent state dynamics 质量渐近增加的时变振子:经典和相干态动力学
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2025-11-05 DOI: 10.1140/epjd/s10053-025-01090-y
Serhat F. Özeren

In this study, we investigate the classical and quantum dynamics of a harmonic oscillator with a mass that increases over time and asymptotically approaches a finite limit. The mass evolution is modeled by a logistic-type growth law, which leads to the disappearance of the effective damping in the longtime limit. Two scenarios are considered: (i) the case of a constant spring constant, corresponding to a parametric oscillator with decreasing frequency, and (ii) the case of a constant natural frequency, where the stiffness increases proportionally with the mass. In the classical regime, we derive the exact equations of motion, analyze phase-space trajectories, and examine the time evolution of the total energy. In both cases, as (t to infty), the oscillator approaches a stable periodic motion with constant energy. In the quantum regime, we employ the SU(1,1) coherent state formalism to obtain semiclassical equations of motion and compare them with the classical results. The analytical results obtained are supported by numerical simulations.

Graphical abstract

The graphical abstract illustrates how the equilibrium energy point shifts as a function of the mass change rate n

在本研究中,我们研究了质量随时间增加并渐近接近有限极限的谐振子的经典和量子动力学。质量演化模型采用logistic型增长规律,导致有效阻尼在长期极限下消失。考虑了两种情况:(i)恒定的弹簧常数的情况,对应于频率降低的参数振荡器;(ii)恒定的固有频率的情况,其中刚度与质量成比例地增加。在经典状态下,我们推导了精确的运动方程,分析了相空间轨迹,并研究了总能量的时间演化。在这两种情况下,(t to infty),振荡器接近稳定的周期运动与恒定的能量。在量子状态下,我们采用SU(1,1)相干态形式得到了半经典运动方程,并与经典结果进行了比较。数值模拟结果支持了分析结果。图解摘要说明了平衡能量点如何随质量变化率n的变化而变化
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引用次数: 0
Study on the influence of external electric field on the physical and dissociation properties of nitrobenzene 外加电场对硝基苯物理性质和解离性质影响的研究
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2025-11-04 DOI: 10.1140/epjd/s10053-025-01085-9
Hassnain Khalil, Boyuan Han, Shamoon Al Islam, M. Umar Majeed, Wenhan Gao, Yuzhu Liu

Nitrobenzene is a poisonous and harmful industrial pollutant with high environmental persistence. Traditional degradation methods often result in toxic intermediates or incomplete degradation. In this study, physical and dissociation properties of nitrobenzene under an external electric field (EEF) were investigated using density functional theory (DFT) calculations combined with experimental Raman and infrared (IR) spectroscopic validation. Calculations were performed using B3LYP/6-311G +  + (2d, p) basis set, focusing on changes in bond lengths, dipole moments, total energy, and frontier molecular orbitals under EEFs range from 0 to 15.43 V nm−1. Results revealed C–N bond contraction, an increase in dipole moment, and a reduction in total energy with increasing EEF, suggesting enhanced molecular instability. Raman spectral analysis exhibited symmetry reduction and emergence of new characteristic peaks, while IR spectra showed significant redshifts in C–N and N = O stretching modes. Tunneling effect was observed affecting IR regions of vibration modes. Potential energy surface (PES) scans confirmed a decreasing dissociation barrier, which declines significantly at 28.56 V nm−1. Linear fitting indicated that complete C–N bond dissociation occurs at approximately 110.50 V nm−1. These findings demonstrate the feasibility of EEF-induced degradation of nitrobenzene, providing a promising alternative to conventional treatment methods.

Graphical Abstract

Dissociation of nitrobenzene under influence of an external electric field

硝基苯是一种具有高环境持久性的有毒有害工业污染物。传统的降解方法往往导致有毒的中间体或不完全降解。本文采用密度泛函理论(DFT)计算,结合实验拉曼光谱和红外光谱验证,研究了硝基苯在外加电场(EEF)作用下的物理和解离性质。采用B3LYP/6- 311g++ (2d, p)基集进行计算,重点计算了0 ~ 15.43 V nm−1 EEFs作用下键长、偶极矩、总能量和前沿分子轨道的变化。结果表明,随着EEF的增加,C-N键收缩,偶极矩增加,总能量降低,表明分子不稳定性增强。拉曼光谱分析显示出对称性降低和新的特征峰的出现,而红外光谱在C-N和N = O拉伸模式下显示出明显的红移。隧道效应影响了振动模态的红外区。势能表面(PES)扫描证实解离势垒降低,在28.56 V nm−1处显著降低。线性拟合表明,C-N键在110.50 V nm−1左右发生完全解离。这些发现证明了eef诱导硝基苯降解的可行性,为传统的处理方法提供了一种有希望的替代方法。图示:外电场作用下硝基苯的解离
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引用次数: 0
Study on low-lying states of I₂⁺ and At₂⁺ with equation-of-motion coupled-cluster methods 用运动方程耦合簇法研究I 2 +和At 2 +的低洼态
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2025-11-04 DOI: 10.1140/epjd/s10053-025-01089-5
Zhanli Cao, Yuxin Gao, Han Meng, Minggang Guo, Yingying Fang

The equation-of-motion coupled-cluster (EOM-CC) methods with spin–orbit coupling (SOC) are employed to investigate the low-lying states of I₂⁺ and At₂⁺, where equilibrium bond lengths, harmonic frequencies, vertical electron affinities, adiabatic electron affinities, and adiabatic excitation energies are calculated. Two approximate methods expanded based on EOM-CC method, named EOM-CC(a) and EOM-CC(b), were introduced in order to reduce the computational effort of ionization potentials (IPs) and electron affinities (EAs) from N6 to N5 without significantly sacrificing the accuracy, where N represents the system size. The results indicate that the SOC is more important for the study of heavier open-shell systems. The spectral constants and electronic structural properties of I₂⁺ and At₂⁺ can be calculated well by the EOM-CCSD method with spin–orbit coupling (SOC). It is worth noting that, in the calculation with approximate methods, compared with EOM-CC method, the cost-effective EOM-CC(b) provides satisfactory accuracy in electronic structure calculations for heavier element systems.

Graphical abstract

采用运动方程耦合簇(EOM-CC)和自旋轨道耦合(SOC)方法研究了I 2 +和At 2 +的低空态,计算了平衡键长、谐波频率、垂直电子亲和、绝热电子亲和和绝热激发能。在EOM-CC方法的基础上扩展了EOM-CC(a)和EOM-CC(b)两种近似方法,以减少N6到N5的电离势(ip)和电子亲和度(ea)的计算工作量,同时不显著牺牲精度,其中N表示系统大小。结果表明,SOC对于较重的开壳体系的研究更为重要。采用自旋轨道耦合(SOC)的EOM-CCSD方法可以很好地计算出I 2 +和At 2 +的光谱常数和电子结构性质。值得注意的是,在近似方法计算中,与EOM-CC方法相比,性价比较高的EOM-CC(b)在重元素体系的电子结构计算中提供了令人满意的精度。图形抽象
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引用次数: 0
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The European Physical Journal D
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