Contribution
Path integral approach to the He atom.
Speakers
- Mr. Mario Alberto RESENDIZ VIEYRA
Primary authors
- Mr. Mario Alberto RESENDIZ VIEYRA (UNAM Facultad de Ciencias)
Content
In this work the groundstate energy and radial electron density of the helium atom $^{4}\text{He}$ are obtained using Path Integral Monte Carlo simulations in the imaginary time formalism. The Takahashi–Imada approximation was implemented in order to improve the convergence to the continuous time and avoid the known problem of this simulations with singular potentials. The simulations were performed for different values of the imaginary time step and the results were extrapolated to the continuum limit. To obtain the groundstate energy, periodic trajectories were used and the Euclidean time parameter $ \beta $ was chosen sufficiently large to ensure the zero temperature approximation. It is observed that the Takahashi–Imada approximation considerably reduces discretization effects and provides accurate results with fewer time slices compared to the standard regularization, improving the computational efficiency of the simulations. The results are close to the experimental value and in good agreement with the with other Quantum Monte Carlo methods, while theoretical predictions are generally less accurate.
Event calendar file