Analytical local model potential for modeling the interaction in an atom reduces the computational effort in electronic structure calculations significantly. A new four-parameter analytical local model potential is pr...Analytical local model potential for modeling the interaction in an atom reduces the computational effort in electronic structure calculations significantly. A new four-parameter analytical local model potential is proposed for atoms Li through Lr, and the values of four parameters are shell-independent and obtained by fitting the results of Xa method. At the same time, the energy eigenvalues, the radial wave functions and the total energies of electrons are obtained by solving the radial Schr6dinger equation with a new form of potential function by Numerov＇s numerical method. The results show that our new form of potential function is suitable for high, medium and low Z atoms. A comparison among the new potential function and other analytical potential functions shows the greater flexibility and greater accuracy of the present new potential function.展开更多
基金Project supported by the Joint Fund of National Natural Science Foundation of China and China Academy of Engineering Physics(Grant No 10876008)the Support Programs for Academic Excellence of Sichuan Province of China (Grant No 06ZQ026-010)+1 种基金the New Century Excellent Researcher Award Program from the Ministry of Education of China (Grant No NCET-05-0799)the Support Programs for Academic Excellence of University of Electronic Science and Technology, China (Grant No 23601008)
文摘Analytical local model potential for modeling the interaction in an atom reduces the computational effort in electronic structure calculations significantly. A new four-parameter analytical local model potential is proposed for atoms Li through Lr, and the values of four parameters are shell-independent and obtained by fitting the results of Xa method. At the same time, the energy eigenvalues, the radial wave functions and the total energies of electrons are obtained by solving the radial Schr6dinger equation with a new form of potential function by Numerov＇s numerical method. The results show that our new form of potential function is suitable for high, medium and low Z atoms. A comparison among the new potential function and other analytical potential functions shows the greater flexibility and greater accuracy of the present new potential function.
