Zobrazeno 1 - 10
of 60
pro vyhledávání: '"Sharma, Abhiraj"'
We present a formalism for developing cyclic and helical symmetry-informed machine learned force fields (MLFFs). In particular, employing the smooth overlap of atomic positions descriptors with the polynomial kernel method, we derive cyclic and helic
Externí odkaz:
http://arxiv.org/abs/2408.07554
Autor:
Zhang, Boqin, Jing, Xin, Xu, Qimen, Kumar, Shashikant, Sharma, Abhiraj, Erlandson, Lucas, Sahoo, Sushree Jagriti, Chow, Edmond, Medford, Andrew J., Pask, John E., Suryanarayana, Phanish
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the software provides increased efficiency, and includes spin-orbit couplin
Externí odkaz:
http://arxiv.org/abs/2305.07679
Autor:
Sharma, Abhiraj, Metere, Alfredo, Suryanarayana, Phanish, Erlandson, Lucas, Chow, Edmond, Pask, John E.
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modul
Externí odkaz:
http://arxiv.org/abs/2302.09708
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the Kleinman-Byland
Externí odkaz:
http://arxiv.org/abs/2202.13534
Autor:
Bethkenhagen, Mandy, Sharma, Abhiraj, Suryanarayana, Phanish, Pask, John E., Sadigh, Babak, Hamel, Sebastien
Publikováno v:
Physical Review E 107, 015306 (2023)
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:
http://arxiv.org/abs/2110.01034
We study the effect of torsional deformations on the electronic properties of single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select armchair and zigzag TMD nanotubes, we perform symmetry-adapted K
Externí odkaz:
http://arxiv.org/abs/2106.04628
We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-five select TMD nanotubes, we perform symmetry-adapted DFT calculation
Externí odkaz:
http://arxiv.org/abs/2103.08750
Autor:
Sharma, Abhiraj, Hamel, Sebastien, Bethkenhagen, Mandy, Pask, John E., Suryanarayana, Phanish
We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for $\mathcal{O}(N)$ Kohn-Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high temperatu
Externí odkaz:
http://arxiv.org/abs/2006.03697
Autor:
Xu, Qimen, Sharma, Abhiraj, Comer, Benjamin, Huang, Hua, Chow, Edmond, Medford, Andrew J., Pask, John E., Suryanarayana, Phanish
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:
http://arxiv.org/abs/2005.10431
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 as
Externí odkaz:
http://arxiv.org/abs/1912.08903