scholarly journals Unveiling the electrochemical mechanisms of Li2Fe(SO4)2 polymorphs by neutron diffraction and density functional theory calculations

2016 ◽  
Vol 18 (21) ◽  
pp. 14509-14519 ◽  
Author(s):  
Laura Lander ◽  
Marine Reynaud ◽  
Javier Carrasco ◽  
Nebil A. Katcho ◽  
Christophe Bellin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Neutron Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Unit Cell ◽  
Functional Theory ◽  
Electrochemically Active ◽  
Difference Fourier

The structure of electrochemically active Li1.5Fe(SO4)2 with difference Fourier maps highlighting the two lithium positions, which are also represented in the unit cell.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals Unit cell structure of the wurtzite phase of GaP nanowires: X-ray diffraction studies and density functional theory calculations

2013 ◽  
Vol 88 (11) ◽  
Author(s):  
Dominik Kriegner ◽  
Simone Assali ◽  
Abderrezak Belabbes ◽  
Tanja Etzelstorfer ◽  
Václav Holý ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Cell Structure ◽  
Density Functional Theory Calculations ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Wurtzite Phase ◽  
Functional Theory ◽  
X Ray ◽  
Unit Cell Structure

scholarly journals Assessing the performance of density functional theory in optimizing molecular crystal structure parameters

2014 ◽  
Vol 70 (2) ◽  
pp. 259-267 ◽  
Author(s):  
Jack Binns ◽  
Mary R. Healy ◽  
Simon Parsons ◽  
Carole A. Morrison
Keyword(s):  
Density Functional Theory ◽  
Molecular Crystal ◽  
Density Functional ◽  
Crystal Packing ◽  
Structural Information ◽  
Density Functional Theory Calculations ◽  
Unit Cell ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
Structural Database

This paper assesses the performance of plane-wave density functional theory calculations at returning reliable structural information for molecular crystal structures where the primary intermolecular interactions are either hydrogen bonding or dispersion interactions. The computed structures are compared with input structures obtained from the Cambridge Structural Database, and assessed in terms of crystal packing similarities, unit-cell volume and shape, short contact distances and hydrogen-bond distances. The results demonstrate that the PBE functional [Perdew, Burke & Ernzerhof (1996).Phys. Rev. Lett.77, 3865–3868] with Tkatchenko and Scheffler's `TS' dispersion correction [Tkatchenko & Scheffler (2009).Phys. Rev. Lett.102, 073005] is capable of returning reliable full structural optimizations, in which both atomic positions and unit-cell vectors are free to optimize simultaneously.

Local Order in Fully Deuterated LiquidN-Methylacetamide (C3D7NO) As Studied by Neutron Diffraction and Density-Functional Theory Calculations

2006 ◽  
Vol 110 (49) ◽  
pp. 25021-25025 ◽  
Author(s):  
Sahbi Trabelsi ◽  
Salah Nasr ◽  
Mohamed Bahri ◽  
Marie-Claire Bellissent-Funel
Keyword(s):  
Density Functional Theory ◽  
Neutron Diffraction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Local Order ◽  
Functional Theory

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

Sign in / Sign up

Export Citation Format

Share Document