Rotational Population Measurement of Ultracold 85Rb^133Cs Molecules in the Lowest Vibrational Ground State

We measure the rotational populations of ultracold SS Rbla3 Cs molecules in the lowest vibrational ground state by a depletion spectroscopy and quantify the molecular production rate based on the measurement of single ion signal area. The SSRb133Cs molecules in the X1∑＋（v = 0） are formed from the short-range （2）^3П0＋（V = 10, J = 0） molecular state. A home-made external-cavity diode laser is used as the depletion laser to measure the rotational populations of the formed molecules. Based on the determination of single ion signal, the production rates of molecules in the J=0 and J = 2 rotational levels are derived to be 4800mole/s and 7200mole/s, respectively. The resolution and quantification of molecules in rotational states are facilitative for the manipulation of rotational quantum state of ultracold molecules.

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.

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.

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.

CAS-MCSCF Study on the Ground State of the Ditungsten Molecule(W_2)

Complete active space multiconfiguration self-consisten-field (CAS-MCSCF)calculations are carried out on the ground stae() of W_2. The spectroscopic properties(Re=2.078A. De=4.224eV and ωe=304.3cm-1) and the poential energy curve of the state are reported. The calculations predict the W-W bond order of 5.02.

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.

Influence of the Electric Field on the Properties of the Bound Magnetopolaron in GaAs Semiconductor Quantum Wells

The influence of the electric field on the properties of the bound magnetopolaron in an infinite-depth GaAs semiconductor quantum well is investigated using the linear-combination operator and the unitary transformation method. The relationships between the polaron＇s ground state energy and the Coulomb bound potential, electric field, magnetic field, and well-width are derived and discussed. Our numerical results show that the absolute value of the polaron＇s ground state energy increases as the electric field and the Coulomb bound potential increase, and decreases as the well-width and the magnetic field strength increase. When the well-width is small,the quantum size effect is significant.

Influence of the Interaction Between Phonons and Coulomb Potential on the Properties of a Bound Polaron in a Quantum Dot

The properties of a bound polaron in a parabolic quantum dot with weak electron-LO-phonon coupling under a Coulomb field are studied. The ground state energy of the bound polaron is derived by using a linear combination operator and the perturbation method. The influence of the interaction between phonons with different wave vectors in the recoil process on the ground state energy of the bound polaron is discussed. Numerical calculations are performed,and the results show that the ground state energy increases significantly as the effective confinement length of the quantum dot decreases,considering of the interaction between phonons. When l0〉1.0, the influence of the interaction between phonons on the ground state energy cannot be ignored.

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.

<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.

Analysis of Time-Dependent Density Functional Theory of Transition Wavelengths of Thioaldehydes and Thioketones

Thioaldehydes and thioketones are candidates of new photoluminescence materials. The time-dependent density functional theory is applied to calculate the absorption and emission wavelengths of ten thiocarbonyl compounds using both B3LYP and PBEO functionals. The theoretical results are in agreement with the measurable ones. Furthermore, it is found that the maximum absorption and emission wavelengths are linearly correlated to the C-S bond lengths.

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.

Coulomb Interaction in H2 Molecule for States beyond the Ground State

The focus of our investigation is to evaluate one of the four contributing terms to the coulombic potential energy of an H2 molecule. Specifically, we are interested in the term describing the electronic interaction of the charge distribution of one of the hydrogen atoms with the proton of the second atom. Quantum mechanics provides the charge distribution;hence, the evaluation of this term is a semi-classic quantum physics issue. For states other than the ground state the charge distributions are not spherically symmetric;they are functions of the radial and the angular coordinates. For the excited states we develop exact analytic expressions conducive to the potential energies. Because of the functional complexities of the wave functions, the evaluation of the core integrals is carried out utilizing symbolic capabilities of Mathematica [1]. Plots of these energies vs. the distance between the two protons reveal global features.

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.