Theoretical Prediction of Heats of Sublimation of Energetic Materials Using Pseudo-Atomic Orbital Density Functional Theory Calculations

2007 ◽  
Vol 32 (4) ◽  
pp. 331-337 ◽  
Author(s):  
Anguang Hu ◽  
Brian Larade ◽  
Sergey Dudiy ◽  
Hakima Abou-Rachid ◽  
Louis-Simon Lussier ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Prediction ◽  
Energetic Materials ◽  
Density Functional ◽  
Atomic Orbital ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Orbital Density

scholarly journals High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (42) ◽  
pp. 24867-24876
Author(s):  
B. Moses Abraham
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
First Principles ◽  
Energetic Materials ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Structural Behaviour ◽  
Functional Theory

We report the high pressure structural and vibrational properties of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts via dispersion-corrected density functional theory calculations.

scholarly journals Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

2014 ◽  
Vol 141 (2) ◽  
pp. 024105 ◽  
Author(s):  
Daniel Berger ◽  
Andrew J. Logsdail ◽  
Harald Oberhofer ◽  
Matthew R. Farrow ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Orbital ◽  
Functional Theory ◽  
Cluster Calculations ◽  
Theory Framework ◽  
Orbital Density

scholarly journals Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution

2016 ◽  
Vol 45 (39) ◽  
pp. 15517-15522 ◽  
Author(s):  
Lindsay E. Roy ◽  
Leigh R. Martin
Keyword(s):  
Density Functional Theory ◽  
Theoretical Prediction ◽  
Stability Constants ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Coordination Environment ◽  
Continuum Solvent Model ◽  
Explicit Solvent ◽  
Solvent Model

Using Density Functional Theory calculations in combination with explicit solvent and a continuum solvent model, this work sets out to understand the coordination environment and relevant thermodynamics of La(iii)-lactate complexes.

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.

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
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