Some good news! I was awarded the 2014 Harrison-Meldola Memorial Prize from the Royal Society of Chemistry (RSC) for “theoretical work on energy transfer processes in chemical reaction dynamics”. These prizes are awarded annually to scientists less than 7 years removed from their PhD, with the stated aim to recognize “the most meritorious and promising original investigations in chemistry and published results of those investigations“. Part of the prize involves a sponsored lecture tour, to take place sometime during 2013-2014. The other two 2014 awardees included Dr Matthew Fuchter (Imperial), and Erwin Reisner (Cambridge), both of whom are engaged in some fascinating work!
Author Archives: David R Glowacki
Maple Hartree Fock Quantum Chemistry Program
Basis functions corresponding to the lowest energy converged eigenvalue of the HeH+ Fock matrix
Here’s a little project that I’ve been meaning to finish for awhile now, to aid my own learning and anybody else who is interested: it’s a Maple script for a restricted closed-shell Hartree Fock program, which you can download here as a *.zip file. I wrote it using Maple 16, so it should work in v16 or later.
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dS installations: Bristol, Germany, and London
Hidden Fields dance performance, the ‘whirlpool’ scene
The past few months have seen a range of exciting danceroom Spectroscopy & Hidden Fields activities. For example, during 24 – 26th October 2013, we partnered with the Watershed Media Centre in Bristol to carry out the first ever dSFest, installed in a 21 meter diameter, 360 degree projection dome. During 4-6 January 2014, we had an installation and set of performances at the ZKM | Centre for Art and Media Technology in Germany. And over 1-2 March, we’re participating in a digital arts festival at London’s Barbican Arts Centre. There’s been a whole host of interesting media content associated with these events, including articles in The Guardian, Imperica, and the Huffington Post. And our dS photographer Paul Blakemore has recently put together a stunning photo essay describing some of the amazing shots he’s been able to capture…
dS Fest, Bristol, in the 21m diameter 360 projection dome
Royal Society Research Fellowship
Extremely exciting news! I’ve been awarded a Royal Society University Research Fellowship!! The Royal Society is the British national academy of science, and allegedly the oldest scientific academy in the world. It was established in 1660 with a charter from Charles II (hence Royal). Originally called the “the Royal Society of London for the Improvement of Natural Knowledge“, it was devoted to the “Promoting of Physico-Mathematical Experimental Learning”. Its earliest meetings were organized by Robert Hooke (of “Hooke’s Law” fame), and one of its earliest presidents was none other than Sir Isaac Newton himself.
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Kloster Seeon: Transatlantic Frontiers in Chemistry 2013
Theoreticians in the Bavarian alps (courtesy of A. Alexandrova). From left to right: D. Glowacki (Bristol), T. Jacob (Ulm), T. Miller (CalTech), A. Alexandrova (UCLA), A. Tkatchenko (Berlin), B. Strodel (Julich), and L. Jensen (Penn State)
It’s all been hectic (more on why later!) so my posts have been delayed. But I wanted to mention a fantastic conference that I attended in August, held at the Kloster Seeon monastery in the foothills of the Bavarian Alps. Jointly sponsored by the Royal Sociey of Chemistry (RSC), the American Chemical Society (ACS), and the Gesellschaft Deutscher Chemiker (GDCh).
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Telluride Meeting
rainbows over Telluride, singles (left panel) and doubles (right panel)
Between 29 Jul and 1 August 2013, I attended a meeting in the beautiful town of Telluride, Colorado, which is nestled in the Rocky Mountains at an elevation of 8,750 ft (2667 m). The meeting was held at the “Telluride Science Research Centre“, and was focussed on “The Role of Dynamics in Enzyme Catalyzed Reactions”.
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Lindau Nobel Laureate Meeting
On the train to Lindau… through the Swiss Alps from Geneva
During the first week of July, I had the privilege to attend the 63rd Lindau Nobel Laureates Meeting in the historic town of Lindau, Germany.
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2d and 3d Fourier transforms
Recently, I’ve been playing with multidimensional Fourier transforms, which is something that I’ve meant to do for awhile but finally got around to during a mini-hackathon I participated in with Fred Manby and his group members. The left hand panel above shows the function z(x,y) = cos(0.5πx + 1.5πy) + cos(1.5πx + 0.5πy); the right hand panel shows the 2d discrete FFT of z(x,y). The two peaks visible in the Fourier plot correspond to the wave vectors of each of the cosine functions ([0.5, 1.5] and [1.5, 0.5]). Using the 1d FFT routine in alglib, I wrote some C++ source code and tests to generate the plots shown above; the files testFunctions.h and testFunctions.cpp include routines for both two and three-dimensional Fourier transforms. I haven’t yet worked on optimizing this code, but it’s simple, reasonably fast, and all my tests show that it gives the correct answers!
and here’s another one, just for fun…
Listening to Energy Flow
Some interesting listening:
It’s a r
ecording of the sound sculptures generated at our recent danceroom Spectroscopy installation at the Barbican. It’s a gentle, ambient sound that ebbs, flows, and washes over you. I’ve been enjoying it. All the sounds were generated in real-time, from the motion of peoples’ virtual energy fields within the exhibition space. There’s three primary components that contribute to the sound:
- The vibrational energy of people’s fields. These are measured in real-time by taking a Fourier Transform of the atomic dynamics, and generate the deep wave-like sounds you hear in the recording.
- The location and motion of different particle clusters. The motion of peoples’ fields creates transient atomic clusters, which we detect and assign to different sonic channels. The cluster positions and velocities generate different sounds.
- The atom-atom collisions. The motion of people’s fields causes different atoms to collide. In the recording, these collisions generate the delicate tinkling sounds.
2012 Many-Core Developer’s Conference
On 5 December, I attended the UK Many Core Developer’s Conference (UKMAC 2012), a supercomputing conference organized by Simon McIntosh-Smith. I gave a presentation & demo of danceroom Spectroscopy, with emphasis on the algorithms and heterogeneous parallelization strategies we’ve implemented to build it (see video above). There were several interesting presentations, including: Adapteva’s Andreas Olofsson keynote lecture about designing small, energy-efficient parallel architectures; Alan Gray (Edinburgh, EPCC) talking about scaling soft matter physics code to more than one thousand (!) GPUs; Zheng Wang (Edinburgh) talking about auto-generating OpenCL code from OpenMP pragmas; and Pedro Gonnet (Durham) talking about task-based parallelization algorithms applied to molecular dynamics simulations.
David Glowacki 