First Annual Graduate Student-Faculty Retreat

Graduate students and faculty of the School of Chemistry and Biochemistry will convene in the north Georgia hills for a weekend of science and socializing.

School of Chemistry and Biochemistry to Host Charles L. Liotta Symposium

This year marks Regents Professor Emeritus Charles Liotta’s 50th at Georgia Tech, and the celebration is on.

Grad Students and the Quest for the Origins of Life

Want to learn how life began? You can do that. Chemistry and Biochemistry graduate student Eric Parker tells how.

Seminars & Events

Social Event - Friday, October 31, 2014 - 4:00pm - Tech Green
Meeting - Monday, November 3, 2014 - 4:00pm - MoSE G011
Mr. Matthew Kennedy - Georgia Tech
Thesis Defense - Tuesday, November 4, 2014 - 12:00pm - MoSE 4202A
Mr. Galen Craven - Georgia Tech
Thesis Defense - Wednesday, November 5, 2014 - 9:00am - MoSE 3201A

Featured Research

Article Title
Research Authors
Parrish, Robert M.., Hohenstein, Edward G.., Schunck, Nicolas F.., Sherrill, C. David., Martinez, Todd J..
Citation
Physical Review Letters (2013), Vol. 111, 132505
Miscellaneous Details
National Science Foundation

Many-body interactions in physics are often represented by unwieldy, high-dimensional tensors that are difficult to process on a computer.  For example, the electron repulsion integrals that form the foundation of quantum chemistry are represented by 4-dimensional tensors that are often terabytes in size; they are too large to fit in main memory, so they necessitate either slow disk read/write operations or else redundant computations.  In this Letter, we show an entirely new way to factorize the matrix elements of finite-range N-body potentials, called Tensor Hypercontraction (THC).  Our approach represents the general N-body matrix elements as products of simple two-dimensional matrices.  We show that this approach is exact for basis sets expressed in polynomial form.  For non-polynomial basis sets, THC is a well-motivated and controllable approximation.  In addition to expressing the matrix elements in terms of more manageable 2-dimensional matrices, the THC formulation also allows more flexibility in constructing the matrix elements, often leading to a substantial reduction in the scaling of the computational cost.  The THC approach is very general and is helpful in both quantum chemistry and nuclear physics.  We show that with THC, more accurate finite-range two-body Gogny potentials in nuclear physics can be used with no more computational cost than the less accurate zero-range Skyrme potentials. In quantum chemistry, the popular and accurate coupled-cluster singles and doubles method (CCSD) has its computational cost reduced from the sixth power of the system size to the fourth power using THC.  These advances will allow more accurate simulations in chemistry and physics while using less computer time.-

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School of Chemistry & Biochemistry

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