This article reviews the recent progress on predicting the adsorption properties of metal-organic framework by using classical density functional theory and focused on the application of the classical density functional theory to the high-throughput screening

which is accelerated by Fast Fourier Transform. Comparing to the conventional molecular simulations

the advantage of the accelerated classical density functional theory is the calculation speed

especially for simple small molecule systems

which makes the high-throughput screening on MOF materials feasible. However

it appears that there is a lack of efficient method to deal with the complicated molecules. How to construct a reasonable free energy functional of complicated fluid is the main challenge to state of art classical density functional theory.