https://community.qlik.com/t5/QlikView/Ab-initio-calculations/m-p/1580750#M442847 <P>Why are quantum mechanical calculations so computationally expensive? What exactly is the process that makes it so time taking?</P><P>What I mean is, one can perform classical dynamics simulations on a large system like proteins with no difficulty, unlike ab initio calculations. Why? What type of calculations are to be performed in <A href="https://mindmajix.com/ab-initio-interview-questions" target="_blank" rel="noopener">ab initio</A> that makes it expensive? Matrix diagonalization?</P> Sat, 16 Nov 2024 20:51:35 GMT priynaka_makke 2024-11-16T20:51:35Z https://community.qlik.com/t5/QlikView/Ab-initio-calculations/m-p/1580750#M442847 <P>Why are quantum mechanical calculations so computationally expensive? What exactly is the process that makes it so time taking?</P><P>What I mean is, one can perform classical dynamics simulations on a large system like proteins with no difficulty, unlike ab initio calculations. Why? What type of calculations are to be performed in <A href="https://mindmajix.com/ab-initio-interview-questions" target="_blank" rel="noopener">ab initio</A> that makes it expensive? Matrix diagonalization?</P> Sat, 16 Nov 2024 20:51:35 GMT https://community.qlik.com/t5/QlikView/Ab-initio-calculations/m-p/1580750#M442847 priynaka_makke 2024-11-16T20:51:35Z