Structure and analytical potential energy function for the ground state of the BC^x （x=0, -1）

In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.

Ground-state energy of beryllium atom with parameter perturbation method

We present a perturbation study of the ground-state energy of the beryllium atom by incorporating double parameters in the atom＇s Hamiltonian. The eigenvalue of the Hamiltonian is then solved with a double-fold perturbation scheme,where the spin-spin interaction of electrons from different shells of the atom is also considered. Calculations show that the obtained ground-state energy is in satisfactory agreement with experiment. It is found that the Coulomb repulsion of the inner-shell electrons enhances the effective nuclear charge seen by the outer-shell electrons, and the shielding effect of the outer-shell electrons to the nucleus is also notable compared with that of the inner-shell electrons.

Cell Evolutionary Algorithm: a New Optimization Method on Ground-State Energy of the Atomic

The purpose of this paper is to present a new general approach to solve ground-state energies of the double-electron systems in a uniform magnetic field, in which the basic element of evolution is the set in the solution space, rather than the point. The paper defines the Cell Evolutionary Algorithm, which implements such a view of the evolution mechanism. First, the optimal set in which the optimal solution may be obtained. Then this approach applies the embedded search method to get the optimal solution. We tested this approach on the atomic structure, and the results show that it can improve not only the efficiency but also the accuracy of the calculations as it relates to this specific problem.

The Calculation of Ground State Energies of Double-Electron Systems in an Uniform Magnetic Field below 10~9 G

Energies for the ground states of double electron systems in a uniform magnetic field B≤ 10 9 G are calculated by using the modified Slater basis and configuration interaction method, and the result for energy in zero magnetic field is comparable with those obtained by different methods.

Real-Code Genetic Algorithm for Ground State Energies of Hydrogenic Donors in GaAs-（Ga,Al）As Quantum Dots

We present a global optimization method, called the real-code genetic algorithm (RGA), to the ground state energies. The proposed method does not require partial derivatives with respect to each variational parameter or solving an eigenequation, so the present method overcomes the major difficulties of the variational method. RGAs also do not require coding and encoding procedures, so the computation time and complexity are reduced. The ground state energies of hydrogenic donors in GaAs-(Ga,Al)As quantum dots have been calculated for a range of the radius of the quantum dot radii of practical interest. They are compared with those obtained by the variational method. The results obtained demonstrate the proposed method is simple, accurate, and easy implement.

Ground-State Energy and Entropy for One-Dimensional Heisenberg Chain with Alternating D-Term

We study the ground-state information of one-dimensional Heisenberg chain with alternating D-term. Given the ground-state phase diagram, the ground-state energy and the entanglement entropy are obtained by tensor-net work algorithm. The phase transition points are shown in the entanglement entropy figure. The results are agreed with the phase diagram.

Ground and Excited States of Bipolarons in Two and Three Dimensions

The properties of large bipolarons in two and three dimensions are investigated by averaging over therelative wavefunction of the two electrons and using the Lee-Low-Pines-Huybrechts variational method.The ground-state(GS)and excited-state energies of the Frhlich bipolaron for the whole range of electron-phonon coupling constantscan be obtained.The energies of the first relaxed excited state(RES)and Franck-Condon(FC)excited state of thebipolaron are also calculated.It is found that the first RES energy is lower than the FC state energy.The comparisonof our GS and RES energies with those in literature is also given.

Ground State, Isoelectronic Ions and Low-Lying Excited States of Lithium Atom in Strong Magnetic Field

In the framework of the variational Monte Carlo method, the ground states of the lithium atom and lithium like ions up to Z = 10 in an external strong magnetic field are evaluated. Furthermore, the two low-lying excited states , and of the lithium atom in strong magnetic field are also investigated. Simple trial wave functions for lithium are used.

原子基态能量的高精度Roothaan-Hartree-Fock计算方法

量子力学中的Roothaan-Hartree-Fock(R-H-F)近似计算在原子、分子和材料电子结构计算中具有重要的意义,是其他高精度电子结构计算方法的基础.本工作根据开源网站Basis Set Exchange中丰富的基组资源,利用高斯型基组矩阵元具有解析表达式的特性,自行编写Roothaan-Hartree-Fock计算程序,可以较为方便的达到高精度的计算结果.同时本工作用不同大小的基组计算了多种原子和离子的基态能量,研究了He、Be、C2+等原子和离子在不同基组下的收敛特性.此外,基于自行编写的R-H-F程序计算得到He、Be、Ne的第一电离能,与实验对比最大误差不超过6.84%.

Atomistic understanding of capacity loss in LiNiO_(2)for high-nickel Li-ion batteries:First-principles study

Combining the first-principles calculations and structural enumeration with recognition,the delithiation process of LiNiO_(2)is investigated,where various supercell shapes are considered in order to obtain the formation energy of Li_(x)NiO_(2).Meanwhile,the voltage profile is simulated and the ordered phases of lithium vacancies corresponding to concentrations of 1/4,2/5,3/7,1/2,2/3,3/4,5/6,and 6/7 are predicted.To understand the capacity decay in the experiment during the charge/discharge cycles,deoxygenation and Li/Ni antisite defects are calculated,revealing that the chains of oxygen vacancies will be energetically preferrable.It can be inferred that in the absence of oxygen atom in high delithiate state,the diffusion of Ni atoms is facilitated and the formation of Li/Ni antisite is induced.

用经典力学计算氢原子和电子偶素基态能量

笔者对云南大学陈景教授的用经典力学计算氢分子键长、键能及力常数的理论模型进行推广,采用经典力学的方法,分别计算了氢原子和电子偶素的基态能量,得到的理论计算值分别为13.6 eV和6.8 eV,理论计算值与实验值一致。理论模型直观,计算方法简单且计算结果精确,同时未添加任何人为性的参数。

具有能量临界增长的非线性薛定谔方程驻波的存在性

提出一类具有能量临界增长的非线性薛定谔方程,满足非线性项均为聚焦状态。通过解决一个在给定的条件下变分问题,得到该类方程基态驻波解的存在性。结果表明,当空间维数大于4时,基态驻波解对于所有的正频率都是存在的。

各向异性抛物势对非对称半指数量子阱中杂质极化子基态能量的影响

当非对称半指数量子阱中在阱的生长方向存在非对称半指数受限势,而在垂直于阱的生长方向存在各向异性抛物受限势时,我们理论上研究了类氢杂质対非对称半指数量子阱中弱耦合杂质极化子基态能量性质的影响.应用线性组合算符方法和两次幺正变换导出了非对称半指数量子阱中弱耦合杂质极化子的基态能量.我们挑选非对称半指数GaAs半导体量子阱晶体为例,计算了非对称半指数量子阱中弱耦合杂质极化子的基态能量与库仑杂质势的强度,非对称半指数受限势的两个正参数和x方向和y方向的各向异性抛物势的受限强度变换关系.通过数值我们发现非对称半指数量子阱中弱耦合杂质极化子的基态能量随库仑杂质势的强度的增加而增大,杂质极化子的基态能量是参量U和x方向和y方向的各向异性抛物势的受限强度的的增函数,而它是参量σ的减函数.表现了奇特的量子尺寸限制效应.

Ultrafast Laser Energy Density and Retinal Absorption Cross-Section Determination by Saturable Absorption Measurements

Laser pulse nonlinear transmission measurements through saturable absorbers of known absorption parameters allow the measurement of their energy density. On the other hand, nonlinear transmission measurements of laser pulses of known energy density through absorbing media allow their absorption parameter determination. The peak energy density w0P of second harmonic pulses of a mode-locked titanium sapphire laser at wavelength λP = 400 nm is determined by nonlinear energy transmission measurement TE through the dye ADS084BE (1,4-bis(9-ethyl-3-car-bazovinylene)-2-methoxy-5-(2’-ethyl-hexyloxy)-benzene) in tetrahydrofuran. TE(w0P) calibration curves are calculated for laser pulse peak energy density reading w0P from measured pulse energy transmissions TE. The ground-state absorption cross-section σP and the excited-state absorption cross-section σex at λP, and the number density N0 of the retinal Schiff base isoform RetA in pH 7.4 buffer of the blue-light adapted recombinant rhodopsin fragment of the histidine kinase rhodopsin HKR1 from Chlamydomonas reinhardtii were determined by picosecond titanium sapphire second harmonic laser pulse energy transmission measurement TE through RetA as a function of laser input peak energy density w0P. The complete absorption cross-section spectrum

Probing Nuclei with High-Energy Hadronic Probes at Inverse Kinematics

Proton knockout reactions are a widely used tool to study nuclear ground-state distributions. While the interpretation of traditional experiments in direct kinematics has to account for initial and final state interactions, experiments in inverse kinematics can overcome such limitations. We discuss results of an experiment at the BM@N setup at JINR using a 12C beam at 48 GeV/c to study quasi-elastic scattering reactions, single proton distributions, and short-range correlated nucleon-nucleon pairs. The inverse kinematics allows for the direct measurement of the nucleon-nucleon pair center-of-mass motion and provides first experimental evidence for scale separation of such pairs. Based on these results, we will in the future study neutron-rich nuclei in inverse kinematics in the context of short-range correlations and neutron stars.

InC_(n)(n=1-10)团簇的结构和稳定性的理论研究

采用密度泛函理论的B3LYP方法,在LANL2DZ水平上对团簇InC_(n)(n=1-10)的结构、稳定性和电子性质进行了优化和计算.最终得到了InC_(n)团簇体系的最稳定结构,同时计算出了各基态结构相应的电子态、包含零点能在内的总能量、偶极距、自旋污染期望值、转动常数和振动频率等.通过分析得出:铟原子位于碳链一端的直线型结构是相应团簇的最稳定构型;InC团簇除外,直线型系列团簇的基态都是二重态.通过计算和分析增量结合能以及能量二阶差分可以看出,随着团簇尺寸n的增加,InC_(n)团簇的稳定性呈现出明显的奇弱偶强振荡规律.通过碎片能的计算,找到了失去杂质原子的离解通道就是该系列团簇的形成通道.

基于无轨道密度泛函理论的金属钠板系统能量泛函

使用OF-DFT计算了金属钠板的基态密度和功函数,并通过大量数值实验,确定了对于金属钠板获得准确基态性质所需的vW动能泛函.结果表明,金属钠板获得准确基态性质所需的vW动能泛函比重为0.4,该动能泛函比重能适用于不同的交换关联势.

Influence of temperature on ground state energy of bound polaron in asymmetric Gaussian potential quantum well in presence of electromagnetic field

By a combination method of Lee-Low-Pines unitary transformation method and Pekar-type variational method,the ground state energy(GSE)of the bound polaron is studied in the asymmetrical Gaussian potential quantum well considering the temperature and electromagneticfield.The impacts of the temperature and asymmetrical Gaussian potential,electromagnetic field and phonon-electron coupling upon the GSE are obtained.The results show that the GSE of the bound polaron not only oscillates as the temperature changes regardless of the electromagneticfield and asymmetrical Gaussian potential and Coulomb impurity potential(CIP)and electron-phonon coupling but also has different rules with the electromagnetic field and asymmetrical Gaussian potential and CIP and electron-phonon coupling at different temperature zones.

Analysis of the energy spectra of ground states of deformed nuclei in the rare-earth region

The 62Sm, 64Gd, 66Dy, 70Yb, 72Hf and 74W nuclei are classified as deformed nuclei. Low-lying bands are one of the most fundamental excitation modes in the energy spectra of deformed nuclei. In this paper a theoretical analysis of the experimental data within the phenomenological model is presented. The energy spectra of ground states are calculated. It is found that the low-lying spectra of ground band states are in good agreement with the experimental data.

Evaluation of Orbital- and Ground State Energies of Some Open- and Closed-Shell Atoms over Integer and Noninteger Slater Type Orbitals

Ab initio calculations of the orbital and the ground state energies of some open- and closed-shell atoms over Slater type orbitals with quantum numbers integer and Slater type orbitals with quantum numbers noninteger have been performed. In order to increase the efficiency of these calculations the atomic two-electron integrals were expressed in terms of incomplete beta function. Results were observed to be in good agreement with the literature.