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We report linear-response kinetic-energy density functionals, which show significant improvement over the Wang-Teter, Perrot, Smargiassi-Madden, Wang-Govind-Carter functionals, yet still maintain O(N ln N) scaling. Numerical tests show that these functionals, which contain a double-density-dependent kernel, can reproduce the Kohn-Sham results almost exactly… (More)

A study was done to evaluate the use of global positioning systems (GPS) to track the position of forest harvesting equipment and use the information to assess site impacts. GPS units were attached to tree-length harvesting machinery in two clearcuts (1 feller-buncher, 2 skidders). Position of the equipment was recorded at 2-second intervals throughout the… (More)

- Gregory Ho, Mitchell T Ong, Kyle J Caspersen, Emily A Carter
- Physical chemistry chemical physics : PCCP
- 2007

A possible mechanism for shock-induced failure in aluminium involves atomic vacancies diffusing through the crystal lattice and agglomerating to form voids, which continue to grow, ultimately resulting in ductile fracture. We employ orbital-free density functional theory, a linear-scaling first-principles quantum mechanics method, to study vacancy… (More)

We report periodic spin-polarized density functional theory (DFT) predictions of hydrogen adsorption, absorption, dissolution, and diffusion energetics on and in ferromagnetic (FM) body-centered cubic (bcc) iron. We find that H prefers to stay on the Fe surface instead of subsurfaces or in bulk. Hydrogen dissolution in bulk Fe is predicted to be… (More)

- Emily A. Carter
- 1999

A new method is proposed for locating saddle points on potential energy surfaces. The method involves walking on the ridge separating reactants’ and products’ valleys toward its minimum, which is a saddle point in coordinate space. Of particular advantage for ab inirio calculations, the ridge method does not require evaluation of second derivatives of the… (More)

- Carol B Muller, Sally M Ride, +76 authors Sandra Robinson
- Science
- 2005

We present an improvement over the Wang-Teter, Perrot, and Smargiassi-Madden kinetic-energy functionals without going beyond linear-response theory and without introducing a density-dependent kernel. The improved functionals were tested on bulk aluminum, and excellent results were obtained. Accurate densityfunctional calculations using the new functionals… (More)

Spin-polarized density functional theory (DFT) has been used to characterize hydrogen atom adsorption and diffusion energetics on the Fe(1 1 0) surface. The Kohn-Sham equations are solved with periodic boundary conditions and within the all-electron projector-augmented-wave (PAW) formalism, using a generalized gradient approximation (GGA) to account for… (More)

- L Rintoul, E A Carter, S D Stewart, P M Fredericks
- Biopolymers
- 2000

Good quality polarized Raman spectra of a single wool fiber and an intact feather barbule are presented. The intensity ratio of the alpha-helix component of the amide I band measured parallel and perpendicular to the wool fiber axis was 0.39 +/- 0.05. This is consistent with theoretical predictions based on orientational calculations using the normal Raman… (More)

We propose that the ideal fracture energy of a material with mobile bulk impurities can be obtained within the framework of a Born-Haber thermodynamic cycle. We show that such a definition has the advantage of initial and final states at equilibrium, connected by well-defined and measurable energetic quantities, which can also be calculated from first… (More)