Oct 112014
 

Construction in our new space has finished and so yesterday we had a party to celebrate!

New Room Party Oct-2014

 October 11, 2014  Group news Comments Off on Inauguration party
Oct 042014
 

In the past two weeks I read two papers from arXiv that present some very interesting new ideas.  The first paper, Extended Møller-Plesset perturbation theory for dynamical and static correlations, by Takashi Tsuchimochi and Troy Van Voorhis, deals with symmetry restoration in second-order perturbation theory.  The extended MP2 method presented by the authors looks promising and I found it very interesting because it can automatically adapt to single- and multireference problems.  At the very end of the paper the authors even show that their technique can be used to compute excited states.

The second one,Compact wavefunctions from compressed imaginary time evolution, is from Jarrod R. McClean and Alán Aspuru-Guzik.  This paper mixes compression techniques with a propagation of the Schrödinger equation in imaginary time to compute the ground state energy.

 

 October 4, 2014  Uncategorized No Responses »
Aug 072014
 

Renovations of the Emerson Center have finally begun! Soon the Emerson Center will have four more cubicles for visitors and a nice lunch/discussion room that will permit students and researchers to exchange ideas over a meal or a coffee.

IMG_2201

 

IMG_2202

 August 7, 2014  Group news No Responses »
Apr 222014
 

Lanczos
Once in a while you stumble in a good book, and for me recently that was Applied Analysis by Cornelius Lanczos, published by Dover Books. This is a little gem of numerical analysis, and although it is a bit outdated, it is a book full of interesting tidbits of knowledge.

 April 22, 2014  Tips No Responses »
Apr 212014
 

I recently decided that I ought to have a canonical set of colors to use in my publications and so I came up with the following seven colors:

Color palette

Here are gnuplot definitions of lines using these colors. Feel free to use this set, and if you have suggestion on how to improve it, let me know!

# Canonical colors - full line
set style line 1 lc rgb '#000000' lt 1 lw 3.0 ps 0.5 pt 7 # black
set style line 2 lc rgb '#16469D' lt 1 lw 3.0 ps 0.5 pt 7 # dark blue
set style line 3 lc rgb '#BD202D' lt 1 lw 3.0 ps 0.5 pt 7 # red
set style line 4 lc rgb '#00A14B' lt 1 lw 3.0 ps 0.5 pt 7 # green
set style line 5 lc rgb '#4B96D1' lt 1 lw 3.0 ps 0.5 pt 7 # light blue
set style line 6 lc rgb '#F16521' lt 1 lw 3.0 ps 0.5 pt 7 # orange
set style line 7 lc rgb '#9F6EAF' lt 1 lw 3.0 ps 0.5 pt 7 # light purple
# Canonical colors - dashed line
set style line 11 lc rgb '#000000' lt 2 lw 3.0 ps 0.5 pt 7 # black
set style line 12 lc rgb '#16469D' lt 2 lw 3.0 ps 0.5 pt 7 # dark blue
set style line 13 lc rgb '#BD202D' lt 2 lw 3.0 ps 0.5 pt 7 # red
set style line 14 lc rgb '#00A14B' lt 2 lw 3.0 ps 0.5 pt 7 # green
set style line 15 lc rgb '#4B96D1' lt 2 lw 3.0 ps 0.5 pt 7 # light blue
set style line 16 lc rgb '#F16521' lt 2 lw 3.0 ps 0.5 pt 7 # orange
set style line 17 lc rgb '#9F6EAF' lt 2 lw 3.0 ps 0.5 pt 7 # light purple

 April 21, 2014  Research, Tips No Responses »
Mar 042014
 

Our new computer cluster, Helium, arrived yesterday!

This little stack of metal and silicon packs 20 nodes with 2 Intel Xeon E5-2650 v2 CPUs and 128 GB of RAM, connected by a QDR Infiniband switch (for a total of 320 cores). Helium is a cluster in progress. Once RAM is cheaper we are going to add a few more nodes (12) with 256 GB of memory.

Helium packed

As you can see it barely fit into our elevators.

Helium size

photo 4

Wallace and Francesco building the cluster.

photo 2-1

Front and rear. Check out our QDR Infiniband switch!

photo 3-1
photo 4-1

 March 4, 2014  Uncategorized 3 Responses »
Mar 032014
 

This quote is from a book on the administration of Linux systems, but it applies as well to the world of programming.

More accurately, it may work perfectly almost all of the time but fail mysteriously and sporadically, leaving no evidence of what went wrong. Welcome to hell.

 March 3, 2014  Programming No Responses »
Feb 172014
 

I just created a web site for the 2014 meeting of the Southeast Theoretical Chemistry Association (SETCA). This year this event will be hosted at Emory and I will be the principal organizer. Information about the meeting can be found at www.setca2014.info.

 February 17, 2014  Uncategorized No Responses »