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.

1. DOWN THE RABBIT HOLE:
An academic's thoughts on being in industry
David C. Thompson
www.unhub.com/dcthompson

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. 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. 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. A CAT MAY LOOK AT A KING. I'VE READ THAT IN
SOME BOOK, BUT I DON'T REMEMBER WHERE
[7]
R. Pauncz
P. W. Ayers D. Tleugabulova
I'd 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. I DON'T BELIEVE THERE'S 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. BUT IT'S 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. WE'RE 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] http://econ.st/eGwcK2

9. OH MY EARS AND WHISKERS, HOW LATE
IT'S 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. Dr. Ali Alavi
Prof. Paul W. Ayers
Dr. Juan I. Rodríguez
Dr. James S. M. Anderson