Zobrazeno 1 - 10
of 50
pro vyhledávání: '"John E Pask"'
This volume provides a detailed treatment of half-metallic materials and their properties from both an experimental and theoretical point of view. It discusses the methods used to understand and predict the properties of half-metals and the gamut of
Autor:
Qimen Xu, Abhiraj Sharma, Benjamin Comer, Hua Huang, Edmond Chow, Andrew J. Medford, John E. Pask, Phanish Suryanarayana
Publikováno v:
SoftwareX, Vol 15, Iss , Pp 100709- (2021)
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn–Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces, in both
Externí odkaz:
https://doaj.org/article/50b9d9e3a4274fb9b33225955f4ea273
Autor:
Mandy Bethkenhagen, Abhiraj Sharma, Phanish Suryanarayana, John E. Pask, Babak Sadigh, Sebastien Hamel
Publikováno v:
Physical Review E. 107
Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work, we employ
Ab initio pseudopotentials are a linchpin of modern molecular and condensed matter electronic structure calculations. In this work, we employ multi-objective optimization to maximize pseudopotential softness while maintaining high accuracy and transf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a6afe115b30cd5ae9fc67b4dedbb484
http://arxiv.org/abs/2209.09806
http://arxiv.org/abs/2209.09806
Autor:
John E. Pask, Alfredo A. Correa, Joel B. Varley, Philip C. Myint, Carrie Prisbrey, Christine J. Wu, Phanish Suryanarayana
Publikováno v:
The Journal of Physical Chemistry A. 125:1610-1636
We construct a family of beryllium (Be) multiphase equation of state (EOS) models that consists of a baseline ("optimal") EOS and variations on the baseline to account for physics-based uncertainties. The Be baseline EOS is constructed to reproduce a
Publikováno v:
The Journal of Physical Chemistry C. 124:21985-21992
Understanding ion intercalation at electrode--electrolyte interfaces is key to the development of energy storage and water desalination. In this work, we investigate the Li$^{+}$ kinetics at a prot...
Autor:
N. Sukumar, Clelia Albrecht, Albert Ziegenhagel, Constanze Klaar, John E. Pask, Marc Alexander Schweitzer
Publikováno v:
Computer Methods in Applied Mechanics and Engineering. 342:224-239
Quantum mechanical calculations require the repeated solution of a Schr\"odinger equation for the wavefunctions of the system. Recent work has shown that enriched finite element methods significantly reduce the degrees of freedom required to obtain a
Publikováno v:
The Journal of chemical physics. 154(8)
Most widely used density functional approximations suffer from self-interaction (SI) error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation of PZ-SIC
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. We present a density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6606b724d47265c2e774aacefd3d7b7
Autor:
Andrew J. Medford, Benjamin M. Comer, Edmond Chow, Abhiraj Sharma, John E. Pask, Qimen Xu, Phanish Suryanarayana, Hua Huang
Publikováno v:
SoftwareX, Vol 15, Iss, Pp 100709-(2021)
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces, in both s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f709b0e22419b459d1ed6cae2bf26e0e