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Down the Rabbit Hole: An academic's thoughts on being in industry


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Presentation to the New York Younger Chemists Committee Research Symposium. I describe my transition from academia to industry, and some things I think are important.

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Down the Rabbit Hole: An academic's thoughts on being in industry

  1. 1. DOWN THE RABBIT HOLE:An academics thoughts on being in industryDavid C.
  2. 2. ONE PILL MAKES YOU LARGER* 0 40 000 nuclei i ≈10 years! 0-40,000 l i in 10 ![*] All slide titles brought to you courtesy of Lewis Carroll
  3. 3. IT WOULD BE SO NICE IF SOMETHING MADE SENSE FOR A CHANGE Particles in a Box ˆ = ∑ ⎛ − 1 ∇ 2 + v (r )⎞ + ∑ r 1 r N H ⎜ ˆext ri ⎟ ⎠ i < j | ri − rj | i i =1 ⎝ 2 r ⎧0 : inside confining volume vext ( r ) = ⎨ ˆ ⎩∞ : elsewhere With exact solutions we can extract the correlation energy The ‘Stupidity Energy’ [1] Important for ‘realistic chemistry’ e.g. bond forming/breaking We can evaluate the performance of theoretical models [2-4] [ ][1] R. P. Feynman, Statistical Mechanics, 1989[2] D. C. Thompson and A. Alavi, Phys. Rev. B 66, 235118 (2002)[3] D. C. Thompson and A. Alavi, Phys. Rev. B 69, 201302 (2004)[4] D. C. Thompson and A. Alavi, J. Chem. Phys. 122, 124107 (2005)
  4. 4. BEGIN AT THE BEGINNING AND GO ON TILL YOU COME TO THE END: THEN STOP A marked bump in citations in 2009 p Our work was correct, just not to as many digits! For thousands of years mathematicians have enjoyed competing with one other to compute ever more digits of the number π Among modern π. physicists, a close analogy is computation of the ground state energy of the helium atom, begun 75 years ago by E. A. Hylleraas [5] This unifying work of Loos and Gill [6] culminates in the formulation and proof of the following conjecture: For the 1S ground state of two electrons confined by a radial potential V(r) = Sgn(m)Zm+2rm in D dimension, the high density correlation energy is: γ2 lim EC ( D, m) ~ − + O(γ 3 ) Z →∞ 8 γ = 1 /( D − 1)[5] C. Schwartz, Int. J. Mod. Phys. E 15, 877(2006)[6] P.-F. Loos and P. M. W. Gill, Chem. Phys. Lett. 500, 1 (2010)
  5. 5. A CAT MAY LOOK AT A KING. IVE READ THAT IN SOME BOOK, BUT I DONT REMEMBER WHERE [7] R. Pauncz P. W. Ayers D. Tleugabulova Id go with "many" R. G. Parr [8][7] R. Pauncz, Acta Physica Academiae Scientarium Hungaricae, 1, 277(1952)[8] D. C. Thompson, Y. Liu, and P. W. Ayers, Phys. Lett. A 351, 439 (2006)
  6. 6. I DONT BELIEVE THERES AN ATOM OF MEANING IN IT Integrals p g pervade electronic structure theory y Optimal cubature schemes exist for the unit hypercube [9] Move points to where they are most needed, through a novel ‘molecular’ transformation [10-11][9] S. A. Smolyak, Soviet Math. Dokl. 4, 240 (1963)[10] J. I. Rodríguez, D. C. Thompson, P. W. Ayers, and A. M. Köster, J. Chem. Phys. 128, 224103 (2008)[11] J. I. Rodríguez, D. C. Thompson, J. S. M. Anderson, J. Thomson and Paul W. Ayers, J. Phys. A: Math. Theor. 41, 365202 (2008)
  7. 7. BUT ITS NO USE GOING BACK TO YESTERDAY,BECAUSE I WAS A DIFFERENT PERSON THEN Let’s think about what we’re trying to do: + = ? We use computational techniques to model some part(s) of the protein-ligand binding event Are such crude models always going to work (~add value)? No, but in some cases they have done, and will continue to be useful Important to remember, always that what you’re doing is remember always, you re fundamentally incorrect + ≠ +
  8. 8. WERE ALL MAD HERE Communication Networking Broad interests “… I will decide who gets it and who doesn’t. I will be the master of my cheese until the last piece.” [12] Jean-Claude Biver[12]
  9. 9. OH MY EARS AND WHISKERS, HOW LATEITS GETTING! To provide a feeling for my background – how I p g y g came to this field, and what I brought with me Cultural highlight(s): &
  10. 10. Dr. Ali AlaviProf. Paul W. Ayers Dr. Juan I. Rodríguez Dr. James S. M. Anderson