DOWN THE RABBIT HOLE:An academic's thoughts on being in industry

David C. ThompsonDavid C. Thompsonwww.unhub.com/dcthompson

ONE PILL MAKES YOU LARGER*

0 40 000 l i i 10 !0-40,000 nuclei in ≈10 years!

[*] All slide titles brought to you courtesy of Lewis Carroll

IT WOULD BE SO NICE IF SOMETHINGMADE SENSE FOR A CHANGE

Particles in a Box

( ) ∑∑<= −

+⎟⎠⎞

⎜⎝⎛ +∇−=

ji j i

N

1ii

2i |rr|

1rˆ21H rr

rextv

( )⎩⎨⎧∞

=elsewhere:

volumeconfining inside: 0rˆ r

extv

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]models [ ]

[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)

BEGIN AT THE BEGINNING AND GO ON TILLYOU COME TO THE END: THEN STOP

A marked bump in citations in 2009pOur work was correct, just not to as many digits!For thousands of years mathematicians have enjoyed competing with oneother to compute ever more digits of the number π Among modernother to compute ever more digits of the number π. Among modernphysicists, a close analogy is computation of the ground state energy ofthe 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: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:

)(~)( 32

lim +− OmDE γγ

)1/(1

)(8

),(lim−=

+∞→

D

OmDECZ

γ

γ

[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)

A CAT MAY LOOK AT A KING. I'VE READ THAT INSOME BOOK, BUT I DON'T REMEMBER WHERE

[7]

P. W. Ayers D. Tleugabulova

R. Pauncz

I'd go with "many"

P. W. Ayers D. Tleugabulova

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)

I DON'T BELIEVE THERE'S AN ATOM OFMEANING IN IT

Integrals pervade electronic structure theoryg p yOptimal 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)

BUT IT'S NO USE GOING BACK TO YESTERDAY,

Let’s think about what we’re trying to do:

BECAUSE I WAS A DIFFERENT PERSON THEN

+ = ?

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 Important to remember, always, that what you re doing is fundamentally incorrect

+ ≠ ++ ≠ +

WE'RE ALL MAD HERE

Communication Networking Broad interestsCommunication 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

OH MY EARS AND WHISKERS, HOW LATEIT'S GETTING!

To provide a feeling for my background – how I p g y gcame to this field, and what I brought with meCultural highlight(s):

&

Dr. Ali AlaviProf. Paul W. Ayers

Dr. Juan I. RodríguezDr. James S. M. Anderson