scholarly journals Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity

2002 ◽  
Vol 106 (32) ◽  
pp. 7448-7455 ◽  
Author(s):  
Kenneth Ruud ◽  
Trygve Helgaker ◽  
Petr Bouř
Keyword(s):  
Density Functional Theory ◽  
Optical Activity ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Raman Optical Activity

Inspecting the structural characteristics of chiral drug penicillamine under different pH conditions using Raman optical activity spectroscopy and DFT calculations

2021 ◽  
Vol 23 (38) ◽  
pp. 22119-22132
Author(s):  
Yu-Ting Guo ◽  
Yuan-Hui Xiao ◽  
Ji-Guang Zhang ◽  
Si-Da Bian ◽  
Jian-Zhang Zhou ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Activity ◽  
Density Functional ◽  
Structural Characteristics ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Chiral Drug ◽  
Ph Conditions ◽  
Influence Of Ph

The structural characteristics of penicillamine and the influence of pH were characterized using Raman optical activity spectroscopy and density functional theory calculations.

A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products

2020 ◽  
Vol 22 (32) ◽  
pp. 18014-18024 ◽  
Author(s):  
Jonathan Bogaerts ◽  
Filip Desmet ◽  
Roy Aerts ◽  
Patrick Bultinck ◽  
Wouter Herrebout ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Activity ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
Front Line ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

Artemisinin and two of its derivatives, dihydroartemisinin and artesunate, front line drugs against malaria, were studied using Raman optical activity (ROA), vibrational circular dichroism (VCD) experiments and density functional theory (DFT) calculations.

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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