Time-dependent quantum fluid density functional theory of hydrogen molecule under intense laser fields

A time-dependent generalized non-linear Schr?dinger equation (GNLSE) of motion was earlier derived in our laboratory by combining density functional theory and quantum fluid dynamics in three-dimensional space. In continuation of the work reported previously, the GNLSE is applied to provide additional knowledge on the femtosecond dynamics of the electron density in the hydrogen molecule interacting with high-intensity laser fields. For this purpose, the GNLSE is solved numerically for many time-steps over a total interaction time of 100 fs, by employing a finite-difference scheme. Various time-dependent (TD) quantities, namely, electron density, ground-state survival probability and dipole moment have been obtained for two laser wavelengths and four different intensities. The high-order harmonics generation (HHG) is also examined. The present approach goes beyond the linear response formalism and, in principle, calculates the TD electron density to all orders of change. Dedicated to Prof. D Mukherjee on his 60th birthday     

Remarks on pseudo-Hermitian matrices and their exceptional points

We highlight some features of pseudo-Hermitian matrices admitting exceptional points. Starting from these general considerations we discuss a fermionic time-reversal violating pseudo-Hermitian Hamiltonian which breaks diagonalizability for some critical parameter values. Partially supported by PRIN “Sintesi”. Presented at the 3rd International Workshop “Pseudo-Hermitian Hamiltonians in Quantum Physics”, Istanbul, Turkey, June 20–22, 2005.     

Milk-Derived Carbon Quantum Dots: Study of Biological and Chemical Properties Provides Evidence of Toxicity

Carbon dots (CDs) are carbon-based zero-dimensional nanomaterials that can be prepared from a number of organic precursors. In this research, they are prepared using fat-free UHT cow milk through the hydrothermal method. FTIR analysis shows C=O and C-H bond presence, as well as nitrogen-based bond like C-N, C=N and –NH₂ presence in CDs, while the absorption spectra show the absorption band at 280 ± 3 nm. Next, the Biuret test was performed, with the results showing no presence of unreacted proteins in CDs. It can be said that all proteins are converted in CDs. Photo luminance spectra shows the emission of CDs is 420 nm and a toxicity study of CDs was performed. The Presto Blue method was used to test the toxicity of CDs for murine hippocampal cells. CDs at a concentration of 4 mg/mL were hazardous independent of synthesis time, while the toxicity was higher for lower synthesis times of 1 and 2 h. When the concentration is reduced in 1 and 2 h synthesized CDs, the cytotoxic effect also decreases significantly, ensuring a survival rate of 60–80%. However, when the synthesis time of CDs is increased, the cytotoxic effect decreases to a lesser extent. The CDs with the highest synthesis time of 8 h do not show a cytotoxic effect above 60%. The cytotoxicity study shows that CDs may have a concentration and time–dependent cytotoxic effect, reducing the number of viable cells by 40%.     

双色激光场中激光强度和脉宽对线性多原子分子离子电离的影响

利用强激光场电离和离解分子来研究分子激发态的波包结构是强场物理的重要研究方向。利用短时指数传播子对称分割法和快速傅里叶变换技术,数值求解了一维含时Schr-dinger方程,探讨了双色激光场中激光的基波和谐波强度之间的不同配比以及脉宽对线性多原子分子离子电离的影响。理论计算结果表明：基波和谐波的相对相位为π时,尽管随着激光的基波和谐波强度之间配比的变化,电离几率随原子间距变化的趋势基本保持不变,但在一定的激光基波强度下（1.2×1013~1.2×1015 W/cm2),激光基波强度的变化可以明显改变电离几率随原子间距变化的趋势。另外,激光脉冲的持续作用可以增强分子的电离,取原子个数为5,基频光波长为800 nm,基波与谐波的强度配比为4,频率配比为2,当其作用时间达到75 fs时,电离基本接近饱和。采用外静电场电离模型能够合理地解释这些现象。     

A Calculation Method of Passenger Flow Distribution in Large-Scale Subway Network Based on Passenger–Train Matching Probability

The ever-increasing travel demand has brought great challenges to the organization, operation, and management of the subway system. An accurate estimation of passenger flow distribution can help subway operators design corresponding operation plans and strategies scientifically. Although some literature has studied the problem of passenger flow distribution by analyzing the passengers’ path choice behaviors based on AFC (automated fare collection) data, few studies focus on the passenger flow distribution while considering the passenger–train matching probability, which is the key problem of passenger flow distribution. Specifically, the existing methods have not been applied to practical large-scale subway networks due to the computational complexity. To fill this research gap, this paper analyzes the relationship between passenger travel behavior and train operation in the space and time dimension and formulates the passenger–train matching probability by using multi-source data including AFC, train timetables, and network topology. Then, a reverse derivation method, which can reduce the scale of possible train combinations for passengers, is proposed to improve the computational efficiency. Simultaneously, an estimation method of passenger flow distribution is presented based on the passenger–train matching probability. Finally, two sets of experiments, including an accuracy verification experiment based on synthetic data and a comparison experiment based on real data from the Beijing subway, are conducted to verify the effectiveness of the proposed method. The calculation results show that the proposed method has a good accuracy and computational efficiency for a large-scale subway network.     

轴向变速运动局部浸液单向板的组合共振1)

论文研究了时变速度作用下局部浸液板的组合共振动力学特性。基于Von Kármán大挠度板理论,考虑流固耦合、轴向张力、轴向时变速度等因素,建立局部浸液板的非线性动力学方程,并应用Galerkin法将进行离散,获得模态坐标上的非线性方程组。分别采用多尺度法和数值方法分析了平均速度、脉动速度、张力等参数对系统非线性动力学特性的影响。结果表明：系统发生组合共振时,展现出复杂的动力学行为;第一阶模态响应幅值远大于第二阶模态响应幅值;平均速度、脉动速度幅值对系统幅频响应曲线的影响较为显著。     

Accurate Calculation of Equilibrium Reduced Density Matrix for the System-Bath Model: a Multilayer Multiconfiguration Time-Dependent Hartree Approach and its Comparison to a Multi-Electronic-State Path Integral Molecular Dynamics Approach?

An efficient and accurate method for computing the equilibrium reduced density matrix is presented for treating open quantum systems characterized by the system-bath model. The method employs the multilayer multiconfiguration time-dependent Hartree theory for imaginary time propagation and an importance sampling procedure for calculating the quantum mechanical trace. The method is applied to the spin-boson Hamiltonian, which leads to accurate results in agreement with those produced by the multi-electronic-state path integral molecular dynamics method.     

Density functionals and model Hamiltonians: Pillars of many-particle physics

Density-functional theory (DFT) and model Hamiltonians are conceptually distinct approaches to the many-particle problem, which can be developed and applied independently. In practice, however, there are multiple connections between the two. This review focuses on these connections. After some background and introductory material on DFT and on model Hamiltonians, we describe four distinct, but complementary, connections between the two approaches: (i) the use of DFT as input for model Hamiltonians, in order to calculate model parameters such as the Hubbard U and the Heisenberg J. (ii) The use of model Hamiltonians as input for DFT, as in the LDA + U functional. (iii) The use of model Hamiltonians as theoretical laboratories to study aspects of DFT. (iv) The use of special formulations of DFT as computational tools for studying spatially inhomogeneous model Hamiltonians. We mostly focus on this fourth combination, model DFT, and illustrate it for the Hubbard model and the Heisenberg model. Other models that have been treated with DFT, such as the PPP model, the Gaudin–Yang δ$\delta$-gas model, the XXZ chain, variations of the Anderson and Kondo models and Hooke’s atom are also briefly considered. Representative applications of model DFT to electrons in crystal lattices, atoms in optical lattices, entanglement measures, dynamics and transport are described.     

Totally dressed SDCI calculations: An application to HF and F2

Summary A previously proposed procedure including the linked and unlinked contributions due to Triple and Quadruple excitations into a size-consistent SDCI-like model has been applied to HF and F₂ single-bond systems. The procedure is a non-iterative approximation to the more general total dressing model, which is based on the intermediate Hamiltonians theory. Three basis sets have been employed: the correlation consistent cc-pVTZ basis, a similar one including 3d1f polarization functions, and another including one set of g polarization functions. Excellent agreement with experiment and high-quality calculations is obtained for both equilibrium distances and spectroscopic constants. The possibilities of the method in treating single-bond breaking are also demonstrated. Finally, the Linked and Non-Linked contributions from Triple and Quadruple excitations are analysed separately and it is suggested that the addition of the linked triples to the size-consistent SDCI is sufficient to have quantitatively correct spectroscopic properties in going from the size-consistent SDCI to nearly experimental values.     

Quantum states with continuous spectrum for a general time-dependent oscillator

We investigated quantum states with continuous spectrum for a general time-dependent oscillator using invariant operator and unitary transformation methods together. The form of the transformed invariant operator by a unitary operator is the same as the Hamiltonian of the simple harmonic oscillator:I’ = p²/2 +ω ² q ²/2. The fact thatω ² of the transformed invariant operator is constant enabled us to investigate the system separately for three cases, whereω ² > 0,ω ² < 0, andω ² = 0. The eigenstates of the system are discrete forω ² > 0. On the other hand, forω ² <− 0, the eigenstates are continuous. The time-dependent oscillators whose spectra of the wave function are continuous are not oscillatory. The wave function forω ² < 0 is expressed in terms of the parabolic cylinder function. We applied our theory to the driven harmonic oscillator with strongly pulsating mass.