Results 31 to 40 of about 978,564 (238)

First Principles Calculations of Shock Compressed Fluid Helium

, 2006
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics.
B. Militzer, P. Loubeyre, T. Guillot, Y. B. Zeldovich   +3 more
core   +1 more source

First-principles Calculations of Engineered Surface Spin Structures

, 2010
The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory.
B. A. Jones, B. Barbara, Chiung-Yuan Lin, R. F. W. Bader   +3 more
core   +1 more source

Unusual Compression Behavior of Columbite TiO2 via First-Principles Calculations [PDF]

, 2010
The physical mechanisms behind the reduction of the bulk modulus of a high-pressure cubic TiO2 phase are confirmed by first-principles calculations.
Dong, Xiao, Qian, Guang-Rui, Tian, Yonjun, Wang, Hui-Tian, Zhang, Lixin, Zhou, Xiang-Feng   +5 more
core   +1 more source

The Thermophysical Properties of TcO₂

Crystals
Technetium-99 is a highly radioactive isotope with a long half-life that is common in nuclear waste. It volatizes at a low temperature, which poses a significant challenge to the clean-up and containment processes.
Hong Zhong, Jason Lonergan, John S. McCloy, Scott P. Beckman   +3 more
doaj   +1 more source

First-Principles Calculations of Hyperfine Interactions in La_2CuO_4

, 1999
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations were performed
A. Becke, A. D. Becke, A. J. H. Wachters, A. J. Millis, A. Rigamonti, B. Bleaney, B. Engels, B. S. Shastry, C. Ambrosch-Draxl, C. Lee, E. P. Stoll, F. Mila, H. Monien, H. Monien, H. U. Suter, H. U. Suter, H. U. Suter, J. P. Perdew, J. Stein, K. C. Hass, K. Ishida, K. Schwarz, M. J. Frisch, M. W. Schmidt, N. Sahoo, N. W. Winter, P. F. Meier, P. Hohenberg, P. Hüsser, P. Hüsser, R. E. Walstedt, R. E. Walstedt, R. Krishnan, R. L. Martin, R. L. Martin, R. M. Sternheimer, S. B. Sulaiman, S. B. Sulaiman, S. H. Vosko, T. E. Mason, T. Imai, T. Imai, V. Barone, V. Barone, V. Barone, V. Barzykin, W. E. Pickett, W. Kohn, Y. Zha   +48 more
core   +1 more source

Seebeck coefficient of thermoelectric moleculat junction: First-principles calculations

, 2009
A first-principles approach is presented for the thermoelectricity in molecular junctions formed by a single molecule contact. The study investigates the Seebeck coefficient considering the source-drain electrodes with distinct temperatures and chemical ...
Chen, Yu-Chang, Liu, Yu-Shen
core   +1 more source

First principles semiclassical calculations of vibrational eigenfunctions [PDF]

The Journal of Chemical Physics, 2011
Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO on Cu(100).
M. Ceotto, S. Valleau, G.F. Tantardini, A. Aspuru Guzik   +3 more
openaire   +4 more sources

First-principles GW calculations for DNA and RNA nucleobases

, 2011
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases.
A. Travers, Carina Faber, Claudio Attaccalite, E. Runge, H. Lodish, V. Olevano, X. Blase   +6 more
core   +4 more sources

First-principles method for high-$Q$ photonic crystal cavity mode calculations [PDF]

, 2012
We present a first-principles method to compute radiation properties of ultra-high quality factor photonic crystal cavities. Our Frequency-domain Approach for Radiation (FAR) can compute the far-field radiation pattern and quality factor of cavity modes $
Akahane, Bog, C. Martijn de Sterke, Chak, Chaumet, Christopher G. Poulton, Englund, Englund, Farjadpour, Galli, J.E. Sipe, Johnson, Kokou B. Dossou, Kuramochi, Lee, Lindsay C. Botten, Mandelshtam, McCutcheon, Nozaki, Portalupi, Ross C. McPhedran, Sahand Mahmoodian, Sauvan, Sipe, Song, Tomljenovic Hanic, Tomljenovic-Hanic, Tran, Yoshie, Zhang   +29 more
core   +1 more source

The physical properties of Sc2PbC: A first-principles calculations

Results in Physics, 2023
The structural, electronic, elastic, hardness, fracture toughness, and thermodynamic properties of the newly synthesized MAX phase Sc2PbC were studied for the first time through the first-principles calculations.
Qiang Fan, Chunhai Liu, Jianhui Yang
doaj   +1 more source