Optimization of VQE-UCC Algorithm Based on Spin State Symmetry

The accurate calculation of molecular energy spectra, a very complicated work, is of importance in many applied fields. Relying on the VQE-UCC algorithm, it is very possible to calculate the molecular energy spectrum on a noisy intermediate scale quantum computer. However, due to the limitation of the number of qubits and coherent time in quantum computers, the complexity of VQE-UCC algorithm still needs to be reduced in the simulation of macromolecules. We develop a new VQE-UCC method to calculate the ground state of the molecule according to the symmetry of the system, the complexity of which is reduced. Using this method we get the ground and excite state of four kinds of molecules. The method and the results are of great significance for the promotion of quantum chemical simulations.

Characteristics of Shannon’s Information Entropy of Atomic States in Strongly Coupled Plasma

The influence of shielding on the Shannon information entropy for atomic states in strong coupled plasma is investigated using the perturbation method and the Ritz variational method. The analytic expressions for the Shannon information entropies of the ground (1s) and the first excited states (2p) are derived as functions of the ion-sphere radius including the radial and angular parts. It is shown that the entropy change in the atomic state is found to be more significant in the excite state than in the ground state. It is also found that the influence of the localization on the entropy change is more significant for an ion with a higher charge number. The variation of the 1s and 2p Shannon information entropies are discussed.

Q-Switched and Mode-Locked Nd/Cr:YAG Ceramic Pulse Laser

A mode-locked and Q-switched short pulse laser using the Nd3+/Cr3+:YAG ceramic has been constructed with a SESAM and Cr4+:YAG crystal optical switch based on excite state absorption (ESA). Laser oscillations of the pulse laser were observed experimentally. The Nd/Cr:YAG ceramic laser has a high conversion efficiency from white light (such as lamp light or solar light) to the laser. The Nd/Cr:YAG ceramic has a higher laser gain than the Nd:YAG laser for the same pumping power. The laser oscillation can be obtained very easily. A single-mode-locked laser pulse with fast modulation on the order of 100 ps was obtained in some pump power regimes when using the Cr4+:YAG crystal. The obtained pulse duration of the short pulse was a few hundred ps. A maximum peak power of 60 kW was obtained when using a SESAM. The same level of peak power (60 kW) was also obtained when using the Cr4+:YAG crystal.

Evaluated Excited-State Time-Independent Correlation Function and Eigenfunction of the Harmonics Oscillator Cosine Asymmetric Potential via Numerical Shooting Method

We aimed to evaluate the ground-state and excite-state energy eigenvalue (En), wave function, and the time-independent correlation function of the atomic density fluctuation of a particle under the harmonics oscillator Cosine asymmetric potential (Saad et al. 2013). Instead of using the 6-point kernel of 4 Green’s function (Cherroret and Skipetrov, 2008), averaged over disorder, we use the numerical shooting method (NSM) to solve the Schrödinger equation of quantum mechanics system with Cosine asymmetric potential. Since our approach does not use complicated formulas, it requires much less computational effort when compared to the Green functions techniques (Cherroret and Skipetrov, 2008). We show that the idea of the program of evaluating time-independent correlation function of atomic density is underdamped motion for the Cosine asymmetric potential from the numerical shooting method of this problem. Comparison of the time-independent correlation function obtained from numerical shooting method by Boonchui and Hutem (2012) and correlation function experiment by Kasprzak et al. (2008). We show the intensity of atomic density fluctuation (δn(x)=n~(x)-m~(x)) in harmonics oscillator Cosine asymmetric potential by numerical shooting method.

HIGH-RESOLUTION PHOTOELECTRON SPECTROSCOPY BY SPECTRAL PHASE STEP MODULATION

Femtosecond-induced resonance-enhanced multi-photon ionization photoelectron spectroscopy (REMPI-PES) has the drawback of low spectral resolution due to broadband spectrum of the laser. In this paper, we theoretically demonstrate that high-resolution REMPI-PES can be achieved by shaping the femtosecond laser pulse with spectral phase step modulation. Our results show that, by manipulating the phase step position and the modulation depth, a narrowband peak or hole in the photoelectron spectrum can be observed, and the position of the narrowband peak or hole is correlated with the eigenenergy of the excite state. Therefore, both high-resolution REMPI-PES and the excited state structure can be obtained by observing the narrowband peaks or holes.