---------- Forwarded message ---------- From: *Heather Kulik* <hjkulik(a)mit.edu> Date: Monday, May 15, 2017 Subject: 10.437/10.637/5.697/5.698J Computational Chemistry course offered Fall 2017 To: Heather Kulik <hjkulik(a)mit.edu> Dear Colleagues, I wanted to let you know that 5.698/10.637J Quantum chemical simulation will again be offered in Fall 2017. The course is also open to undergraduates as 5.697/10.437J. In the previous years, the course has consisted of lectures on topics ranging from classical molecular dynamics and enhanced sampling to density functional theory and correlated wavefunction theory along with hands on labs that use XSEDE supercomputing resources in which students prepared and analyzed simulations using these methods. Continuing with the past year, one third of the course time will be dedicated to hands-on labs. If you feel the course would be of use to your students, could you please send this announcement along? Course: 5.698/10.637J (5.697/10.437J for undergraduates). Time: TR 11am-12:30pm (8 lab sessions, 16 class lecture sessions). I am attaching last year's syllabus and lecture schedule for further information. Both the 10.637 and 10.437 students prepare short answer questions to four hands-on lab assignments. Students taking the course for graduate credit also choose a recent journal article in atomistic simulation and prepare a short presentation. Students with questions about background and course material are welcome to contact me directly. Topics: Introduction to atomistic simulations with force fields, classical molecular dynamics, basic electronic structure theory, density functional theory (considerations both for atom centered and plane wave basis sets), mixed quantum mechanical molecular mechanics methods, and basic correlated wavefunction theory (perturbation theory, configuration interaction, and coupled cluster). Applications discussed in the course range from biological systems to hard condensed matter materials. Thank you, Heather -- Heather J. Kulik Joseph R. Mares Career Development Chair Assistant Professor of Chemical Engineering MIT, 77 Massachusetts Ave, Rm 66-464, Cambridge, MA 02139 http://hjkgrp.mit.edu -- Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M138 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru