Friday, 8 May 2020

quantum mechanics - First principle calculation of boiling point of water


How can we theoretically calculate the boiling point of water at given pressure (other subtle parameters as well, if any)? What is the most accurate (minimum discrepancy with experimental value) computation that can analytically predict the boiling point of water?


Possibly we need to invoke quantum mechanics for this. I anticipate that many answer would say that EXAXCT prediction is computationally infeasible, but please give the outline in algorithmic form regardless of computational cost. My main goal is to learn how quantum mechanics can be applied to phenomena which can be observed by layman. Other example where quantum mechanics is used to predict physical properties of small molecules from first principle are also welcome.




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