Parametrization of modified embedded-atom-method potentials for Rh, Pd, Ir, and Pt based on density functional theory calculations, with applications to surface properties

2001 ◽  
Vol 63 (16) ◽  
Author(s):  
P. van Beurden ◽  
G. J. Kramer
Keyword(s):  
Density Functional Theory ◽  
Surface Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Embedded Atom Method ◽  
Functional Theory ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

Insights from Density Functional Theory Calculations into the Effects of the Adsorption and Dissociation of Water on the Surface Properties of Zinc Diphosphide (ZnP2) Nanocrystals

2021 ◽  
Author(s):  
Barbara Farkas ◽  
Aleksandar Zivkovic ◽  
Veikko Uahengo ◽  
Nelson Yaw Dzade ◽  
Nora Henriette De Leeuw
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Surface Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Photovoltaic Applications ◽  
Zinc Diphosphide ◽  
Adsorption And Dissociation

Zinc phosphides (ZnP2 and Zn3P2) are emerging absorber materials for photovoltaic applications owing to their abundancy and non-toxic nature. Herein, we provide a comprehensive characterisation of the surface structure, composition,...

Embedded atom model for the liquid U–10Zr alloy based on density functional theory calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (76) ◽  
pp. 61495-61501 ◽  
Author(s):  
Ning Wang ◽  
Tao Jiang ◽  
Yanqiu Yang ◽  
Jie Tian ◽  
Sheng Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Correlation Coefficient ◽  
Linear Correlation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
The Self ◽  
Activation Process ◽  
Functional Theory ◽  
Self Diffusion ◽  
Embedded Atom

The self-diffusion in liquid U–10Zr alloy obeyed the Arrhenius activation process; the linear correlation coefficient was about 0.98.

Classical Interatomic Potential for Nb-Alumina Interfaces

2000 ◽  
Vol 654 ◽  
Author(s):  
K. Albe ◽  
R. Benedek ◽  
D. N. Seidman ◽  
R.S. Averback
Keyword(s):  
Density Functional ◽  
Large Scale ◽  
Interatomic Potential ◽  
Local Density ◽  
Embedded Atom Method ◽  
Metal Interface ◽  
Functional Theory ◽  
Embedded Atom ◽  
Local Density Functional Theory ◽  
Modified Embedded Atom Method

AbstractA modified-embedded-atom-method (MEAM) potential is derived for the ternary system Al-O-Nb in order to simulate the model oxide-metal interface sapphire-niobium. In the present work, MEAM parameters for Al and O given by Baskes were adopted, and the parameters for Nb are adjusted to match experimental data for pure Nb and calculated properties for Nb oxides and aluminides. The properties for niobium oxides and aluminides were obtained from local- density-functional-theory (LDFT) calculations. The resultant potential was tested in simulations for the Nb(111)/α -alumina(0001) interface. MEAM predictions of the work of separation and the interlayer relaxations for two interface terminations are in excellent agreement with LDFT calculations. The MEAM potential therefore appears suitable for large-scale computer simulation of oxide-metal interface properties.

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.

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