Results 21 to 30 of about 719,189 (158)

Impact of training and validation data on the performance of neural network potentials: A case study on carbon using the CA-9 dataset

Carbon Trends, 2021
The use of machine learning to accelerate computer simulations is on the rise. In atomistic simulations, the use of machine learning interatomic potentials (ML-IAPs) can significantly reduce computational costs while maintaining accuracy close to that of
Daniel Hedman, Tom Rothe, Gustav Johansson, Fredrik Sandin, J. Andreas Larsson, Yoshiyuki Miyamoto   +5 more
doaj   +1 more source

Ab initio calculations on low-lying electronic states of SbO2- and Franck-Condon simulation of its photodetachment spectrum [PDF]

, 2007
Geometry optimization and harmonic vibrational frequency calculations have been carried out on the low-lying singlet and triplet electronic states of the antimony dioxide anion (SbO) employing a variety of ab initio methods.
Lee, Edmond P.F., Chau, Foo-tim, Edmond P. F. Lee, John M. Dyke, Dyke, John M., Mok, Daniel K.W., Mok, DKW, Wan-ki Chow, Chow, WK, Lee, EPF, Chau, FT, Dyke, JM, Foo-tim Chau, Daniel K. W. Mok   +13 more
core   +1 more source

Ab initio Vibration-Rotation Spectroscopy

CHIMIA, 2004
This review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as
Walter Thiel
doaj   +1 more source

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, Kalhor N., Manoharan M., Hang S., Bagnall D.M., Rutt H.N., Schmidt M.E., Otsuka N., Chi D.H., Boden S.A., Tsuchiya Y., Moktadir Z., Mizuta H., Cuong N.T., Chong H.   +41 more
core   +1 more source

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 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

Ab initio and density functional theory study of the Monsanto catalytic cycle. [PDF]

, 1997
The results of an effective core potential ab initio and Density Functional Theory (DFT) quantum mechanical study of the rhodium- and iodide- catalysed Monsanto acetic acid cycle are presented.
Griffin, Tim Robert
core   +5 more sources

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

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

An Iterative Ab Initio Non-Hermitian Floquet Method for Photoionization Resonances [PDF]

, 2020
We present an efficient ab initio non-Hermitian Floquet method for computing the photoionization resonances of an electronic system interacting with linearly polarizedmonochromatic laser light.
sajeev, Y
core   +1 more source