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A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to investigate the reproducibility of different sampling approaches. The computational benefits of CPMD sampling over Born-Oppenheimer sampling for structural and thermodynamic properties are appreciable for liquid water and arise from the substantial reduction time per step.

Ab initio calculations were conducted on the one unit cell of the methyl bacteriophorbide (MeBPheo a) molecular crystal of space group P1. The unit cell has 98 atoms that is composed of one molecule of MeBPheo a and one benzene molecule. Calculations of the nuclear positions of the bacteriochlorophyll derivative was conducted by utilizing the density functional theory approach. The one-dimensional chain structuire of MeBPheo a molecular crystal exhibited pi type bonds between rings I and III.