Zobrazeno 1 - 10
of 50
pro vyhledávání: '"Phanish Suryanarayana"'
Publikováno v:
SoftwareX, Vol 21, Iss , Pp 101295- (2023)
M-SPARC is a Matlab code for performing ab initio Kohn–Sham Density Functional Theory simulations. Version 2.0.0 of the software further extends its capability to include relativistic effects, dispersion interactions, and advanced semilocal/nonloca
Externí odkaz:
https://doaj.org/article/17ceec2452654b85b0b65e46ba7b6e89
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
Publikováno v:
SoftwareX, Vol 11, Iss , Pp - (2020)
We present M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn–Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules as well
Externí odkaz:
https://doaj.org/article/aa9a07276699403eb2f9b6c0695a85a6
Autor:
Arpit Bhardwaj, Phanish Suryanarayana
Publikováno v:
The European Physical Journal B. 96
We study the electronic response of Janus transition metal dihalide (TMH) nanotubes to mechanical deformations using Kohn-Sham density functional theory. Specifically, considering twelve armchair and zigzag Janus TMH nanotubes that are expected to be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::37f0e59d85f40a239ee86aa6a9f0db3a
https://doi.org/10.1140/epjb/s10051-023-00507-0
https://doi.org/10.1140/epjb/s10051-023-00507-0
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b76404e06a1cc688dfa60fc599982f6c
https://doi.org/10.1103/physreve.107.015306
https://doi.org/10.1103/physreve.107.015306
M-SPARC is a Matlab code for performing ab initio Kohn-Sham Density Functional Theory simulations. Version 2.0.0 of the software further extends its capability to include relativistic effects, dispersion interactions, and advanced semilocal/nonlocal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6b1f226714a47c34b9624207ff144e8
http://arxiv.org/abs/2212.05870
http://arxiv.org/abs/2212.05870
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
Publikováno v:
Nanotechnology. 34(8)
We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::39f38796f440e933838246eeb9ba968a
https://pubmed.ncbi.nlm.nih.gov/36541459
https://pubmed.ncbi.nlm.nih.gov/36541459
We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS$_3$, and As$_2$S$_3$ monolayers as representative examples, we perform Kohn-Sham density function
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0dc62015054dca72037cefadcac271a
http://arxiv.org/abs/2208.00091
http://arxiv.org/abs/2208.00091
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16a08da2f70950005c2c7edc4d1257d0
https://doi.org/10.1021/acs.jpca.0c09809
https://doi.org/10.1021/acs.jpca.0c09809