scholarly journals Effect of graphene support on large Pt nanoparticles

2016 ◽  
Vol 18 (48) ◽  
pp. 32713-32722 ◽  
Author(s):  
L. G. Verga ◽  
J. Aarons ◽  
M. Sarwar ◽  
D. Thompsett ◽  
A. E. Russell ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Large Scale ◽  
Pt Nanoparticles ◽  
Support Effects

Large scale DFT calculations of Pt nanoparticles supported on graphene explore the non-trivial interplay of size and support effects.

scholarly journals Ethanol, O, and CO adsorption on Pt nanoparticles: effects of nanoparticle size and graphene support

2018 ◽  
Vol 20 (40) ◽  
pp. 25918-25930 ◽  
Author(s):  
L. G. Verga ◽  
A. E. Russell ◽  
C.-K. Skylaris
Keyword(s):  
Dft Calculations ◽  
Co Adsorption ◽  
Pt Nanoparticles ◽  
Nanoparticle Size ◽  
Support Effects

DFT calculations reveal aspects of size and support effects for Pt nanoparticles on graphene interacting with O, CO and ethanol.

Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations

2017 ◽  
Vol 121 (32) ◽  
pp. 17371-17377 ◽  
Author(s):  
Svetlana S. Laletina ◽  
Mikhail Mamatkulov ◽  
Elena A. Shor ◽  
Vasily V. Kaichev ◽  
Alexander Genest ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Adsorption Energy ◽  
Size Dependence ◽  
Pt Nanoparticles

Support effects of NiW hydrodesulfurization catalysts from experiments and DFT calculations

2018 ◽  
Vol 238 ◽  
pp. 480-490 ◽  
Author(s):  
J.N. Díaz de León ◽  
J. Antunes-García ◽  
G. Alonso-Nuñez ◽  
T.A. Zepeda ◽  
D.H. Galvan ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Support Effects ◽  
Hydrodesulfurization Catalysts

Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene

2014 ◽  
Vol 35 (24) ◽  
pp. 1789-1800 ◽  
Author(s):  
Marco Lorenz ◽  
Bartolomeo Civalleri ◽  
Lorenzo Maschio ◽  
Mauro Sgroi ◽  
Daniele Pullini
Keyword(s):  
Dft Calculations ◽  
Large Scale ◽  
Water Adsorption ◽  
Cost Effective ◽  
Counterpoise Corrections

Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein

2012 ◽  
Vol 113 (6) ◽  
pp. 771-785 ◽  
Author(s):  
Jacek Dziedzic ◽  
Stephen J. Fox ◽  
Thomas Fox ◽  
Christofer S. Tautermann ◽  
Chris-Kriton Skylaris
Keyword(s):  
Dft Calculations ◽  
Large Scale ◽  
Implicit Solvent ◽  
T4 Lysozyme

scholarly journals Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates

2017 ◽  
Vol 19 (7) ◽  
pp. 5617-5628 ◽  
Author(s):  
Hong-Tao Xue ◽  
Gabriele Boschetto ◽  
Michal Krompiec ◽  
Graham E. Morse ◽  
Fu-Ling Tang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Density Functional ◽  
Large Scale ◽  
Crystallographic Structure ◽  
Linear Scaling ◽  
Optical Absorption Spectra ◽  
Novel Structure ◽  
Structural And Electronic Properties

Large-scale DFT calculations of fullerene solvates including one novel structure probe, the structural and electronic properties and optical absorption spectra.

scholarly journals Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS

2020 ◽  
Vol 8 ◽  
Author(s):  
Zhaolong Luo ◽  
Xinming Qin ◽  
Lingyun Wan ◽  
Wei Hu ◽  
Jinlong Yang
Keyword(s):  
Density Matrix ◽  
Dft Calculations ◽  
Density Functional ◽  
Large Scale ◽  
Parallel Implementation ◽  
Sparse Matrix ◽  
Matrix Multiplication ◽  
Linear Scaling ◽  
Functional Theory ◽  
Atomic Orbitals

Linear-scaling density functional theory (DFT) is an efficient method to describe the electronic structures of molecules, semiconductors, and insulators to avoid the high cubic-scaling cost in conventional DFT calculations. Here, we present a parallel implementation of linear-scaling density matrix trace correcting (TC) purification algorithm to solve the Kohn–Sham (KS) equations with the numerical atomic orbitals in the HONPAS package. Such a linear-scaling density matrix purification algorithm is based on the Kohn's nearsightedness principle, resulting in a sparse Hamiltonian matrix with localized basis sets in the DFT calculations. Therefore, sparse matrix multiplication is the most time-consuming step in the density matrix purification algorithm for linear-scaling DFT calculations. We propose to use the MPI_Allgather function for parallel programming to deal with the sparse matrix multiplication within the compressed sparse row (CSR) format, which can scale up to hundreds of processing cores on modern heterogeneous supercomputers. We demonstrate the computational accuracy and efficiency of this parallel density matrix purification algorithm by performing large-scale DFT calculations on boron nitrogen nanotubes containing tens of thousands of atoms.

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