Results 21 to 30 of about 170,778 (310)

TAO-DFT-Based Ab Initio Molecular Dynamics

Frontiers in Chemistry, 2020
Recently, AIMD (ab initio molecular dynamics) has been extensively employed to explore the dynamical information of electronic systems. However, it remains extremely challenging to reliably predict the properties of nanosystems with a radical nature ...
Shaozhi Li, Jeng-Da Chai, Jeng-Da Chai
doaj   +1 more source

Ab initio wall-crossing [PDF]

Journal of High Energy Physics, 2011
66 pages; section 4.3 expanded slightly, several typos corrected, version to appear in ...
Kim, H, Park, J, Wang, Z, Yi, P
openaire   +3 more sources

Fabrication and ab initio study of downscaled graphene nanoelectronic devices [PDF]

, 2012
In this paper we first present a new fabrication process of downscaled graphene nanodevices based on direct milling of graphene using an atomic-size helium ion beam. We address the issue of contamination caused by the electron-beam lithography process to
Marek E. Schmidt, Harvey N. Rutt, Moktadir, Zakaria, Tsuchiya, Yoshishige, Manoharan Muruganathan, Shuojin Hang, Darren M. Bagnall, Harold Chong, Hiroshi Mizuta, Kalhor, Nima, Chi, Dam Hieu, Cuong, Nguyen Tien, Boden, Stuart A., Chong, Harold, Mizuta, Hiroshi, Rutt, Harvey N., Dam Hieu Chi, Schmidt, Marek E., Stuart A. Boden, Zakaria Moktadir, Nima Kalhor, Yoshishige Tsuchiya, Bagnall, Darren M., Muruganathan, Manoharan, Nguyen Tien Cuong, Otsuka, Nobuo, Nobuo Otsuka, Hang, Shuojin   +27 more
core   +1 more source

Ab initio study of the elastic behavior of MgSiO3 ilmenite at high pressure [PDF]

, 1999
We investigate the athermal high pressure behavior of the elastic properties of MgSiO3 ilmenite up to 30 GPa using the ab initio pseudopotential method. Our results at zero pressure are in good agreement with single-crystal elasticity measurements.
Stixrude, Lars, Wentzcovitch, Renata M., Da Silva, CRS, Karki, Bijaya B., Karki, BB, Wentzcovitch, RM, Da Silva, Cesar R.S., Stixrude, L   +7 more
core   +1 more source

Reconciling ionization energies and band gaps of warm dense matter derived with ab initio simulations and average atom models

Physical Review Research, 2021
Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data.
G. Massacrier, M. Böhme, J. Vorberger, F. Soubiran, B. Militzer   +4 more
doaj   +1 more source

A Review of Solid-Solution Models of High-Entropy Alloys Based on Ab Initio Calculations

Frontiers in Materials, 2017
Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory.
Fuyang Tian
doaj   +1 more source

HHG probing of atomic dipoles by electronic wave-packet caustics [PDF]

EPJ Web of Conferences, 2019
We exploit high-order harmonic generation spectroscopy at the caustics of the recombining electron wave-packet as a method for directly comparing experimental spectra with ab-initio theories.
Faccialà Davide, Pabst Stefan, Bruner Barry D., Ciriolo Anna G., Devetta Michele, Negro Matteo, Soifer Hadas, Dudovich Nirit, Stagira Salvatore, Vozzi Caterina   +9 more
doaj   +1 more source

Ab initio molecular dynamics benchmarking study of machine-learned potential energy surfaces for the HBr+ + HCl reaction

Carbon Trends, 2023
Machine learning has grown in use for constructing potential energy surfaces for their ability to theoretically recreate any function given enough training as well as their fast predictive powers after being trained.
Kazuumi Fujioka, Eric Lam, Brandon Loi, Rui Sun   +3 more
doaj   +1 more source

Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption [PDF]

, 2011
Dye-sensitized solar cells (DSCs) represent a valuable, efficient, and low-cost alternative to conventional semiconductor photovoltaic devices. A deeper understanding of the dye/semiconductor heterointerface and of the dye-sensitized semiconductor ...
Fantacci, Simona, De Angelis, Filippo, Gebauer, Ralph   +2 more
core   +1 more source

Ab initioRNA folding [PDF]

Journal of Physics: Condensed Matter, 2015
RNA molecules are essential cellular machines performing a wide variety of functions for which a specific three-dimensional structure is required. Over the last several years, experimental determination of RNA structures through X-ray crystallography and NMR seems to have reached a plateau in the number of structures resolved each year, but as more and
Cragnolini, Tristan, Derreumaux, Philippe, Pasquali, Samuela   +2 more
openaire   +3 more sources