화학공학소재연구정보센터
Journal of Chemical Physics, Vol.112, No.22, 9699-9702, 2000
Quantum Monte Carlo: Direct calculation of corrections to trial wave functions and their energies
We report an improved Monte Carlo method for calculating the difference delta between a true wave function Psi and an analytic trial wave function Psi(0). The method also produces a correction to the expectation value of the energy for the trial function. The nodes of the trial function are not corrected and the energy is corrected to the fixed-node energy of the trial function. Applications to several sample problems as well as to the water molecule are described.