Density Functional Theory Calculations of Photoabsorption Spectra of Organic Molecules in the Vacuum Ultraviolet Region

2002 ◽  
Vol 41 (Part 2, No. 2A) ◽  
pp. L105-L108 ◽  
Author(s):  
Shinji Ando ◽  
Tsuyohiko Fujigaya ◽  
Mitsuru Ueda
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Organic Molecules ◽  
Density Functional Theory Calculations ◽  
Ultraviolet Region ◽  
Functional Theory ◽  
Vacuum Ultraviolet Region

Adsorption of alcohols and hydrocarbons on nonstoichiometric cementite{010} surfaces

2018 ◽  
Vol 20 (20) ◽  
pp. 14133-14144 ◽  
Author(s):  
David Muñoz Ramo ◽  
Stephen J. Jenkins
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Functional Theory

We investigate the adsorption of several organic molecules on a nonstoichiometric {010} surface of Fe3C (cementite) by means of density functional theory calculations with van der Waals corrections.

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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