The adsorption of h-BN monolayer on the Ni(111) surface studied by density functional theory calculations with a semiempirical long-range dispersion correction

2014 ◽  
Vol 115 (17) ◽  
pp. 17C117 ◽  
Author(s):  
X. Sun ◽  
A. Pratt ◽  
Z. Y. Li ◽  
M. Ohtomo ◽  
S. Sakai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory

Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111)

2016 ◽  
Vol 18 (28) ◽  
pp. 19118-19122 ◽  
Author(s):  
M. P. Andersson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Adsorption ◽  
Dispersion Correction ◽  
Functional Theory

We have performed density functional theory calculations using our modified DFT-D2 dispersion correction for metals to investigate adsorption of a range of molecules on Pt(111).

A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34

2015 ◽  
Vol 230 (5) ◽  
Author(s):  
Michael Fischer ◽  
Robert G. Bell
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Guest Molecules ◽  
Semi Empirical ◽  
Methane Carbon

AbstractDensity-functional theory calculations including a semi-empirical dispersion correction (DFT-D) are employed to study the interaction of small guest molecules (CH

Ab initio screening of cation-exchanged zeolites for biofuel purification

2019 ◽  
Vol 4 (4) ◽  
pp. 882-892 ◽  
Author(s):  
Hicham Jabraoui ◽  
Ibrahim Khalil ◽  
Sébastien Lebègue ◽  
Michael Badawi
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory

Using periodic density functional theory calculations combined with four dispersion-correction schemes, we have investigated the adsorption of phenol, toluene and water for various cation-exchanged faujasite zeolites.

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