Analytical second derivatives in the Amsterdam density functional package

2005 ◽  
Vol 104 (5) ◽  
pp. 645-659 ◽  
Author(s):  
Stephen K. Wolff
Keyword(s):  
Density Functional ◽  
Second Derivatives ◽  
Amsterdam Density Functional

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program

2016 ◽  
Vol 38 (4) ◽  
pp. 238-249 ◽  
Author(s):  
Danny Schlüns ◽  
Mirko Franchini ◽  
Andreas W. Götz ◽  
Johannes Neugebauer ◽  
Christoph R. Jacob ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Program ◽  
Functional Theory ◽  
Slater Function ◽  
Analytical Gradients ◽  
Amsterdam Density Functional

Analytic second derivatives of molecular energies: a density functional implementation

1997 ◽  
Vol 100 (3) ◽  
pp. 263-276 ◽  
Author(s):  
Heiko Jacobsen ◽  
Attila Bérces ◽  
David P. Swerhone ◽  
Tom Ziegler
Keyword(s):  
Density Functional ◽  
Second Derivatives ◽  
Derivatives Of

Theoretical Chemical Investigation and Detonation Characterization of AAOF and ACOF

2014 ◽  
Vol 997 ◽  
pp. 85-88
Author(s):  
Biao Yan ◽  
Hong Yu Zhou
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Energetic Compounds ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Equivalent Equation ◽  
Experimental Density ◽  
Amsterdam Density Functional ◽  
Density Results

3-Amino-4-aminoximidofurazan (AAOF) and 3-Amino-4-chloroximidofurazan (ACOF) are important precursor of synthesizing new furazanon (furoxano) energetic compounds. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequency of AAOF and ACOF. The detonation velocity (D) and pressure (P) of the two compounds were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of AAOF and ACOF is the loss of OH from N4, the changed in group have some effect on HOMO, but this have little effect on HOMO, AAOF has better thermal stability and detonation performance than ACOF.

An ab initio study of the relative stabilities and equations of state of FeS polymorphs

2001 ◽  
Vol 65 (2) ◽  
pp. 181-191 ◽  
Author(s):  
P. Martin ◽  
G. D. Price ◽  
L. Vočadlo
Keyword(s):  
Density Functional ◽  
Equations Of State ◽  
Type Structure ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Relative Stabilities ◽  
Planetary Cores ◽  
Pseudopotential Calculations ◽  
Cscl Type ◽  
Second Derivatives

AbstractAn investigation into the relative stabilities and equations of state of stoichiometric FeS was conducted using first-principles pseudopotential calculations. These calculations were based on density functional theory and performed using ultrasoft Vanderbilt pseudopotentials within the generalized gradient approximation. We have identified four stable polymorphs of FeS along the 0 K isotherm as a function of pressure: troilite, an orthorhombic MnP-type structure, a monoclinic structure, and a CsCl-type structure. The calculated internal energy as a function of volume for each polymorph was fitted to 4th order logarithmic and 3rd order Birch-Murnaghan equations of state, yielding values for the bulk modulus, K, and its first and second derivatives with respect to pressure, K′ and K″. These equations of state may be used to characterize models of planetary cores.

Sign in / Sign up

Export Citation Format

Share Document