Dear all, see below
We have 480 new nodes!!!
Fill the queue
---------- Forwarded message ----------
From: Lotto, Jerry <lotto(a)harvard.edu>
Date: Wednesday, October 20, 2010
Subject: Fwd: FW: Requested Dell Quote(s) #553335881
To: "Aspuru-Guzik, Alan" <aspuru(a)chemistry.harvard.edu>, "Shin, Anna
B" <anna(a)chemistry.harvard.edu>, "Cuff, James"
<james_cuff(a)harvard.edu>
Cc: "Dutta, Suvendra N." <suvendra_dutta(a)harvard.edu>, "Hachmann,
Johannes" <jh(a)chemistry.harvard.edu>, Michael Paterno
<paterno(a)chemistry.harvard.edu>, "Ethier, Michael"
<methier(a)cgr.harvard.edu>, "Amento, Nick" <amento(a)fas.harvard.edu>
I would like to personally thank Mike Ethier and Nick Amento for the
work they put into getting these systems online and announce the birth
of the eldorado queue representing another 480 cores on the Odyssey
cluster only three working days after delivery!
Ready for computation.
--
Alán Aspuru-Guzik | Associate Professor
Harvard University | Department of Chemistry and Chemical Biology
12 Oxford Street, Room M113 | Cambridge, MA 02138
(617)-384-8188 | http://aspuru.chem.harvard.edu
Hello office-mates in M104-105,
According to Anna,
"Custodial Services has asked that the boards be erased, so they know
for sure that the boards are ok to wash. They will not wash them if
there are any equations written on the boards.
and I am assigned the duty to ensure an empty blackboard every wed.
night. I suggest everyone just erase everything after *each* use, just
in case I forgot to check.
Regards,
Man Hong
Dear group members,
My grandfather just died on a car accident. I will be in Mexico until next
Monday. Sorry if I am canceling meetings with you again. I hope all gets
better on my return.
A.
Alán Aspuru-Guzik | Associate Professor
Harvard University | Department of Chemistry and Chemical Biology
12 Oxford Street, Room M113 | Cambridge, MA 02138
(617)-384-8188 | http://aspuru.chem.harvard.edu
Hi Everyone,
I believe Alan is meeting with Ivan from 8.30 tomorrow morning, but I
doubt he'll talk with him until 11am -- which is when I understand
Ivan's next appointment is!
So, he'll have some time to talk with group members about his GPU work
and so on, approximately 9-11am or so.
Please feel free to find us around this time, and join the discussion.
Best,
Mark
Hi all,
Does anyone have the Chemistry library copy of May and Kuhn, *Charge and
energy transfer in molecular systems*? For some reason I checked it out from
the library but now I have the group copy so someone must have the other
one.
Thanks,
--
Joel Yuen-Zhou
PhD candidate in Chemical Physics
Harvard University CCB,
12 Oxford St. Mailbox 107,
Cambridge, MA, USA.
Tomorrow (Wednesday, October 20), Professor Neepa Maitra
(http://www.hunter.cuny.edu/physics/faculty/maitra/home) will be giving
our GBA Theoretical Chemistry Lecture at MIT (Building 56, room 154) at
4:00pm. Her talk is titled:
Excitations and Dynamics in Time-Dependent Density Functional Theory:
The Fun of Functional Development
For more information about the talk, please visit
http://people.bu.edu/theochem
- Lee-Ping Wang
_______________________________________________
theochem-announce mailing list
theochem-announce(a)mit.edu
http://mailman.mit.edu/mailman/listinfo/theochem-announce
Dear Group,
Just a reminder that Ivan Ufimtsev from the Martinez group at Stanford will
be presenting a special seminar in the Division Room tomorrow at 1pm.
Thanks,
Anna
Anna B. Shin
Laboratory Administrator | Aspuru-Guzik Research Group
Department of Chemistry and Chemical Biology | Harvard University
12 Oxford Street | Cambridge, MA 02138
617.496.9964 office | 617.694.9879 cell | 617.496.9411 fax
http://aspuru.chem.harvard.edu/
*Special Seminar*
Tuesday, 19 October
1:00pm in the Division Room
*Ivan Ufimtsev*
Martinez Research Group
Department of Chemistry
Stanford University
*Protein solvation and binding from first principles on graphical processing
units (GPUs)*
Quantum chemical treatment of large biological systems provides detailed
information about electronic distribution in the molecules and thus allows
one to study the molecules' physical and chemical properties on a
fundamentally new level. On the other hand, large computational complexity
of first principles electronic structure methods is the major problem
stymieing their wide application. Fortunately, graphical processing units
(GPUs) are rapidly emerging as a powerful alternative to traditional
processors. Quantum chemistry algorithms, specifically tailored to the GPU
computing architecture, demonstrate larger than two order of magnitude
performance increase in comparison with popular codes running on central
processors. Using TeraChem, a GPU-powered general purpose quantum chemistry
package I have recently developed, we analyze polarization and charge
transfer effects at the surface-solvent interface of large biological
molecules and show that these interactions can constitute more than 50% of
the total solvation energy. I will also demonstrate that the knowledge of
electronic distribution in a protein can be used to find the protein's
binding sites.
Dear Quanta
We will meet on Tuesday October 19 at 11 in 6-310. Sam Ocko will tell us about what he is up to.
Eddie
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
Edward Farhi
Cecil and Ida Green Professor of Physics
Director
Center for Theoretical Physics
Massachusetts Institute of Technology
6-300
Cambridge MA 02139
617 253 4871
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
_______________________________________________
qip mailing list
qip(a)mit.edu
http://mailman.mit.edu/mailman/listinfo/qip
Dear quantum group members,
Please remember that *today* is the ACS symposium submission deadline.
PLEASE submit your talk.
Alan
Alán Aspuru-Guzik | Associate Professor
Harvard University | Department of Chemistry and Chemical Biology
12 Oxford Street, Room M113 | Cambridge, MA 02138
(617)-384-8188 | http://aspuru.chem.harvard.edu
Please join us this Wednesday Oct. 20, we have our second GBA Theochem
seminar of the semester at MIT, room 56-154, from 4 to 6 pm (
http://people.bu.edu/theochem/schedule.html). The speaker is Prof. Neepa
Maitra. Here's an abstract of her talk.
---------
* Excitations and Dynamics in Time-Dependent Density Functional Theory: The
Fun of Functional Development*
*Neepa Maitra, Hunter College of the City University of New York.*
TDDFT has become a method of choice for the calculation of
electronic excitations, response, and spectra in molecules,
clusters and solids. The theory applies also to electron dynamics in strong
fields, where it is particularly of interest, given that wavefunction
methods to solve the dynamics of more than two electrons is prohibitively
expensive. However, state of the art
functional approximations have difficulties in capturing some of the
most interesting dynamical phenomena, including electronic quantum control,
and non-sequential double-ionization. Although in the response regime TDDFT
has achieved an unprecedented balance between accuracy and efficiency, here
there are also certain
applications for which the commonly used functional approximations fail, for
example charge-transfer excitations, and multiple-excitations.
In this talk, we review the fundamentals behind the theory,
discuss some topical applications and striking successes, point to
the current challenges and failures for the usual functional
approximations in both the linear response and strong-field
regimes, and discuss the development of improved functional
approximations.
---------
