“The cornucopia of efficiency is real, but it’s the manual model: we actually have to go turn the crank. It’s not easy, but it’s easier than not doing it. And if we do get serious about using energy in a way that saves money, some big problems like oil dependence, climate change, and the spread of nuclear weapons will go away, not at a cost but at a profit, because efficiency is cheaper than fuel. That’s a prize worth working hard to capture.”

-Amory Lovins

Professional Affiliations

• Member, Canadian Green Building Council (CaGBC), Ottawa Chapter
• Member, American Society of Heating, Refrigerating and Air-Conditioning Engineers (ASHRAE)

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Current Employment

• Arborus Consulting, 2009 to present
  Energy modeling of buildings with EE4 and eQUEST, energy efficiency in buildings, LEED® EB:O&M content specialist

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Publications

• Daniel Knapp and Tom Ziegler. “Methane dissociation on the ceria (111) surface”, J. Phys. Chem. C 112, 17311-17318 (2008).
• Natasha Galea, Daniel Knapp, Tom Ziegler. “Density functional theory studies of methane dissociation on anode catalysts in solid-oxide fuel cells: Suggestions for coke reduction”, J. Catal. 247, 20-33 (2007).
• Daniel Knapp, Catherine Kallin, Amit Ghosal, Sarah Mansour, “Antiferromagnetism and charged vortices in high-Tc superconductors”, Phys. Rev. B 71, 064504 (2005).
• Daniel Knapp, Catherine Kallin, A. John Berlinsky, Rachel Wortis, “Dirac quasiparticles and spin-lattice relaxation in the mixed state”, Phys. Rev. B 66 , 144508 (2002).
• Daniel Knapp, Catherine Kallin, A. John Berlinsky, “Dirac quasiparticles in the mixed state”, Phys. Rev. B 64, 014502 (2001).
• Serge Droz, Daniel Knapp, Eric Poisson, Benjamin Owen, “Gravitational waves from inspiralling compact binaries: Validity of the stationary-phase approximation to the Fourier transform”, Phys. Rev. D 59, 124016 (1999).

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Scientific Computing

The bulk of my scientific research has involved computational work. While engaged in fuel cell research at the University of Calgary, I used the Vienna Ab Initio Simulation Package (VASP) for quantum chemistry calculations. I highly recommend VASP for plane-wave based density-functional theory calculations as it is incredibly fast and well supported. Graeme Henkelman’s group at the University of Texas at Austin has developed an excellent package of transition state tools (among other things) for VASP. I would also recommend using Visual Molecular Dynamics (VMD) for viewing 3D plots of the electron densities (CHGCAR) and the electron localization function (ELFCAR), and VASP View for viewing 2D plots of the intersection of these 3D data sets with any chosen plane.

Over the course of my PhD I wrote several programs in Fortran77, Fortran90 and in C, some of which can be found on my code page. A lot of my work has utilized parallel computers, and I have used OpenMP within a shared memory architecture. I was fortunate to have access to excellent computational resources provided by SHARCNET at McMaster and by WestGrid at the University of Calgary. I tend to make extensive use of highly-optimized libraries for linear algebra routines (BLAS, LAPACK) which can cut the time it takes to do something as simple as a dot product or as complex as matrix diagonalization by orders of magnitude. There are also excellent routines for Fast Fourier Transforms: my favourite is the Fastest Fourier Transform in the West (FFTW).

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