Here is a DFT simulation of a virus, in solution!

"Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics simulations: from Molecules to a Virus in Solution."

But I like the way Frank Nesse (lead author of ORCA) described his coupled cluster calculation of a protein: "this is what I call quantum mechanical weightlifting .. it's when we are only doing the calculation because we want to see who can lift the most."

Bear in mind that if all we cared about was "quantum mechanical weightlifting" competitions, those records from 2010 could have been broken several times by people making more and more approximations and using more and more hardware.

My preferred criteria when evaluating things like this, is that the calculation was a necessary part of predicting something that was later shown to be true in an experiment, or was necessary to reach agreement with experiment, or was crucial in the correct analysis of an experiment, or something along those lines. But I still also do love seeing these "quantum mechanical weightlifting" records being broken either way, and therefore I do love questions like these!

Here is a DFT simulation of a virus, in solution!

"Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics simulations: from Molecules to a Virus in Solution."

But I like the way Frank Neese (lead author of ORCA) described his coupled cluster calculation of a protein: "this is what I call quantum mechanical weightlifting .. it's when we are only doing the calculation because we want to see who can lift the most."

Bear in mind that if all we cared about was "quantum mechanical weightlifting" competitions, those records from 2010 could have been broken several times by people making more and more approximations and using more and more hardware.

My preferred criteria when evaluating things like this, is that the calculation was a necessary part of predicting something that was later shown to be true in an experiment, or was necessary to reach agreement with experiment, or was crucial in the correct analysis of an experiment, or something along those lines. But I still also do love seeing these "quantum mechanical weightlifting" records being broken either way, and therefore I do love questions like these!

Here is a DFT simulation of a virus, in solution!

"Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics simulations: from Molecules to a Virus in Solution."

But I like the way Frank Nesse (lead author of ORCA) described his coupled cluster calculation of a protein: "this is what I call quantum mechanical weightlifting .. it when we are only doing the calculation because we want to see who can lift the most."

Bear in mind that if all we cared about was "quantum mechanical weightlifting" competitions, those records from 2010 could have been broken several times by people making more and more approximations and using more and more hardware.

My preferred criteria when evaluating things like this, is that the calculation was a necessary part of predicting something that was later shown to be true in an experiment, or was necessary to reach agreement with experiment, or was crucial in the correct analysis of an experiment, or something along those lines. But I still also do love seeing these "quantum mechanical weightlifting" records being broken either way, and therefore I do love questions like these!

Here is a DFT simulation of a virus, in solution!

"Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics simulations: from Molecules to a Virus in Solution."

But I like the way Frank Nesse (lead author of ORCA) described his coupled cluster calculation of a protein: "this is what I call quantum mechanical weightlifting .. it's when we are only doing the calculation because we want to see who can lift the most."

Bear in mind that if all we cared about was "quantum mechanical weightlifting" competitions, those records from 2010 could have been broken several times by people making more and more approximations and using more and more hardware.

My preferred criteria when evaluating things like this, is that the calculation was a necessary part of predicting something that was later shown to be true in an experiment, or was necessary to reach agreement with experiment, or was crucial in the correct analysis of an experiment, or something along those lines. But I still also do love seeing these "quantum mechanical weightlifting" records being broken either way, and therefore I do love questions like these!