Honestly you're a life saver, currently revising for a final year molecular dynamics exam and your videos are literally 100% more concise and followable than anything my lecturer has said. Thanks!
Thanks, Romain. This is the direction that the Computational Chemistry playlist is going once I catch back up to it for version 2. The next chapters will cover the topics discussed in this video, electronic structure methods (HF, CI, MP2, CC, etc.) , and basis sets. Until then, the best videos on RUclips for these topics in my opinion can be found on the channels "ESTLecture2009" and/or "Michael Marshall".
Do chemists nowadays still employ these post Hartree methods? Or do they have even more accurate ones? Besides, is this in the realm of computational chemistry?
He Relike. The content of this video is one of the core domains of computational chemistry. The methods listed in this video are among the most common ways of computing the energy of a molecular system at a given set of nuclear coordinates. Most methods used by professional quantum chemists today are derivatives of the methods listed here. The computational complexity of most of these methods scales with a high power of the number of basis functions and/or electrons (i.e. doubling the system size results in an increase of necessary computing power by a factor of 16, 32, 64, 128, etc.), so many of these methods cannot be applied to very large systems. The best modern algorithms have been applied to 1000's of atoms for HF and DFT, 100's of atoms for MP2,
Good question. A method which is qualitatively reliable for a given application will reproduce general trends, but the numerical values it produces can't necessarily be relied on. A method which is quantitatively reliable for a given application will be both accurate and precise. It will reproduce general trends, and numerical values which can be trusted by themselves in the absolute sense.
Honestly you're a life saver, currently revising for a final year molecular dynamics exam and your videos are literally 100% more concise and followable than anything my lecturer has said. Thanks!
Good luck on the exam, Bean. May your efforts be rewarded appropriately.
soooooo true
Professor, would you please talk about DFT?
Thank you for this video, it is extremely clear on a subject I have a very hard time finding explanations about!
Thanks, Romain. This is the direction that the Computational Chemistry playlist is going once I catch back up to it for version 2. The next chapters will cover the topics discussed in this video, electronic structure methods (HF, CI, MP2, CC, etc.) , and basis sets. Until then, the best videos on RUclips for these topics in my opinion can be found on the channels "ESTLecture2009" and/or "Michael Marshall".
what are triply/quadruply excited determinants?
you saved my life. i will basically write down this channel on my article references :P thank you!!!!
you are the best! such complicated concepts presented really clearly
thank you
Do chemists nowadays still employ these post Hartree methods? Or do they have even more accurate ones?
Besides, is this in the realm of computational chemistry?
He Relike. The content of this video is one of the core domains of computational chemistry. The methods listed in this video are among the most common ways of computing the energy of a molecular system at a given set of nuclear coordinates. Most methods used by professional quantum chemists today are derivatives of the methods listed here. The computational complexity of most of these methods scales with a high power of the number of basis functions and/or electrons (i.e. doubling the system size results in an increase of necessary computing power by a factor of 16, 32, 64, 128, etc.), so many of these methods cannot be applied to very large systems. The best modern algorithms have been applied to 1000's of atoms for HF and DFT, 100's of atoms for MP2,
very useful thanks
I love your video
me too
what's the difference with quantatively reliable and qualitatively reliabe
Good question. A method which is qualitatively reliable for a given application will reproduce general trends, but the numerical values it produces can't necessarily be relied on. A method which is quantitatively reliable for a given application will be both accurate and precise. It will reproduce general trends, and numerical values which can be trusted by themselves in the absolute sense.
TMP Chem I understand now thank you