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.

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.

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.

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.

Zeeman Effect of the Rovibronic Ground State of I35Cl at Hyperfine Level

Zeeman effect at the hyperfine level of the rovibronic ground state of I35Cl are determined on the basis of ｜I1JF1I2FMF｜ via an effective Hamiltonian matrix diagonalization method. Perturbations of the Zeeman sub- levels are observed and the perturbation selection rules are summarized as well. Several potential applications of such Zeeman effect are suggested.

Production and Detection of Ultracold Ground State 85Rb133Cs Molecules in the Lowest Vibrational Level by Short-Range Photoassociation

We investigate the production of ultracold ground state x^1∑7＋（u = 0） RbCs molecules in the lowest vibrational level via short-range photoassociation followed by spontaneous emission. The starting point is the laser cooled 85Rb and laa cs atoms in a dual species, forced dark magneto-optical trap. The special intermediate level （5）O＋ （u = 10） correlated to the （2）311 electric state is achieved by the photoassociation process. The formed ground state X1∑＋ （u = 0） molecule is resonantly excited to the 2111 intermediate state by a 651 nm pulse laser and is ionized by a 532nm pulse laser and then detected by the time-of-flight mass spectrum. Saturation of the photoionization spectroscopy at large ionization laser energy is observed and the ionization efficiency is obtained from the fitting. The production of ultracold ground state 85Rblaacs molecules is facilitative for the further research about the manipulation of ultracold molecules in the rovibrational ground state.

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.

Energy level formula for two moving charged particles with Coulomb coupling derived via the entangled state representations

This paper derives energy level formula for two moving charged particles with Coulomb coupling by making full use of two mutually conjugate entangled state representations. These newly introduced entangled state representations seem to provide a direct and convenient approach for solving certain dynamical problems for two-body systems.

The Coherent State of the Landau Hamiltonian and the Relativistic Corrections to the Zeeman Effect in He⁺Ions

We calculate the energy levels of He+ ion placed in a uniform magnetic field directed perpendicular to the direction of its center of mass (CM) velocity vector, correct to relative order . Our calculations are within the frame work of an approximately relativistic theory, correct to relative order , of a two-particle composite system bound by electromagnetic forces, and written in terms of the position, momentum and spin operators of the constituent particles as proposed by Krajcik and Foldy, and also by Close and Osborn. Since the He+ ion has a net electric charge, the total or the CM momentum is not conserved and a neat separation of the CM and the internal motion is not possible. What is new in our approach is that, for the basis states in a first order degenerate perturbation theory to calculate the effects of the external magnetic field, we use the direct product of the coherent state of the Landau Hamiltonian of the He+ ion in a uniform magnetic field and of the simultaneous eigenstate of the internal Hamiltonian h, j2, l2, s2 and jz,?where j, l and s are the internal total, orbital and spin angular moments of the He+ ion. The coherent state is an excellent approximation to the expected classical circular motion of the center of mass (CM) of the He+ ion. In addition to the Z2 a2 corrections to the usual nonrelativistic results, including the small corrections due to the nuclear motion, we also obtain corrections which depend on the kinetic energy (ECM ) of the CM circular motion of the He+ ion, in a nontrivial way. Even though these corrections are proportional to , where M is the mass of the He+ ion, and are small for nonrelativistic CM motion, the results should be verifiable in careful experiments. Our results may also have application in astrophysical observations of the spectral lines of He+ ions in magnetized astrophysical objects.

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.

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, 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.

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.

Probing Structure, Thermochemistry, Electron Affinity and Magnetic Moment of Dysprosium-doped Silicon Clusters DySi_n(n = 3～10) and Their Anions with Double-hybrid Density Functional Theory

The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity（AEA）, vertical detachment energy（VDE）, simulated photoelectron spectroscopy, HOMO-LUMO gap, charge transfer, and magnetic moment for DySi_n（n = 3~10） clusters and their anions were systematically investigated by using the ABCluster global search technique combined with the B3 LYP and B2 PLYP density functional methods. The results showed that the lowest energy structure of neutral DySi_n（n = 3~10） can be regarded as substituting a Si atom of the ground state structure of Si_（n＋1） with a Dy atom. For anions, the extra electron effect on the structure is significant. Starting from n = 6, the lowest energy structures of DySi_n~？（n = 3~10） differ from those of neutral. The ground state is quintuplet electronic state for DySi_n（n = 3~10） excluding DySi_4 and DySi_9, which is a septet electronic state. For anions, the ground state is a sextuplet electronic state. The reliable AEA and VDE of DySi_n（n = 3~10） are reported. Analyses of HOMO-LUMO gaps indicated that doping Dy atom to silicon clusters can improve significantly their photochemical reactivity, especially for DySi_9. Analyses of NPA revealed that the 4 f electrons of Dy in DySi_4, DySi_9, and DySi_n~？ with n = 4 and 6~10 participate in bonding. That is, DySi_nbelongs to the AB type. The 4 f electrons of Dy atom provide substantially the total magnetic moments for DySi_n and their anions. The dissociation energies of Ln（Ln = Pr, Sm, Eu, Gd, Ho, and Dy） fromLn Sin and their anions were evaluated to examine the relative stabilities.

Sudden birth and sudden death of thermal fidelity in a two-qubit system

We study the energy level crossing and the thermal fidelity in a two-qubit system with the presence of a transverse inhomogeneous magnetic field.With the help of contour plots,we clearly identify the ground states of the system in different regions of parameter space,and discuss the corresponding energy level crossing.The fidelity between the ground state of the system and the state of the system at temperature T is calculated.The result shows that the fidelity is very sensitive to the magnetic field anisotropic factor,indicating that this factor may be used as a controller of the fidelity.The influence of the Yangian transition operators on the fidelity of the system is discussed.We find that the Yangian operators can change the fidelity dramatically and give rise to sudden birth and sudden death phenomena of the thermal fidelity.This makes the corresponding Yangian operators possible candidates for switchers to turn the fidelity on and off.

Low-lying electronic states of CuN calculated by MRCI method

The high accuracy ab initio calculation method of multi-reference configuration interaction（MRCI） is used to compute the low-lying eight electronic states of CuN.The potential energy curves（PECs） of the X;∑;,1;Π,2;∑;,1;△,1;△,1;∑;,1;Π,and;∑;in a range of R=0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu（;S;） + N（;S;） and Cu（;S;）+N（;D;） dissociation limits.All the possible vibrational levels,rotational constants,and spectral constants for the six bound states of X;∑;,1;Π,2;∑;,1;△,1;∑;,and 1;Π are obtained by solving the radial Schrdinger equation of nuclear motion with the Le Roy provided Level 8.0 program.Also the transition dipole moments from the ground state X;∑;to the excited states 1;Π and 2;∑;are calculated and the result indicates that the 2;∑-X;∑ transition has a much higher transition dipole moment than the 1;Π-X;∑;transition even though the l;Π state is much lower in energy than the 2;∑;state.

<i>Ab-Initio</i>Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe)

We report results on electronic, transport, and bulk properties of rock-salt magnesium selenide (MgSe), from density functional theory (DFT) calculations. We utilized a local density approximation (LDA) potential and the linear combination of atomic orbitals formalism (LCAO). We followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), to perform a generalized minimization of the energy, down to the actual ground state of the material. We describe the successive, self-consistent calculations, with augmented basis sets, that are needed for this generalized minimization. Due to the generalized minimization, our results have the full, physical content of DFT, as per the second DFT theorem [AIP Advances, 4, 127104 (2014)]. Our calculated, indirect bandgap of 2.49 eV, for a room temperature lattice constant of 5.460 Å, agrees with experimental findings. We present the ground-state band structure, the related total and partial densities of states, DOS and PDOS, respectively, and electron and hole effective masses for the material. Our calculated bulk modulus of 63.1 GPa is in excellent agreement with the experimental value of 62.8 ± 1.6 GPa. Our predicted equilibrium lattice constant, at zero temperature, is 5.424 Å, with a corresponding indirect bandgap of 2.51 eV. We discuss the reasons for the agreements between our findings and available, corresponding, experimental ones, particularly for the band gap, unlike the previous DFT results obtained with ab-initio LDA or GGA potentials.

Four-Parameter Scheme for Ground Level of Helium Atom

在这篇论文，四个参数的扎根的州的波浪函数被开发，当氦原子的 radialSchroedinger 方程被解决时，扎根的州的水平的表达式为氦原子被导出。扎根的精力被 Matlab 7.0 和蒙特卡罗方法的优化算法分别地计算。而且，扎根的州的波浪功能被获得。与有在引用的变化演算的实验值和值相比，这篇论文的结果在四参数的计划显示出那，不是仅仅计算变得更多简化并且精确，而且氦原子的光线的波浪函数处于地面状态自动地遇见空格对称。

Sliding mode control of solid state transformer using a three-level hysteresis function

The solid state transformer(SST) can be viewed as an energy router in energy internet. This work presents sliding mode control(SMC) to improve dynamic state and steady state performance of a three-stage(rectifier stage, isolated stage and inverter stage) SST for energy internet. SMC with three-level hysteresis sliding functions is presented to control the input current of rectifier stage and output voltage of inverter stage to improve the robustness under external disturbance and parametric uncertainties and reduce the switching frequency. A modified feedback linearization technique using isolated stage simplified model is presented to achieve satisfactory regulation of output voltage of the isolated stage. The system is tested for steady state operation, reactive power control, dynamic load change and voltage sag simulations, respectively. The switching model of SST is implemented in Matlab/ Simulink to verify the SST control algorithms.