Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

2010 ◽  
Vol 6 (8) ◽  
pp. 2365-2376 ◽  
Author(s):  
Lucie Gráfová ◽  
Michal Pitoňák ◽  
Jan Řezáč ◽  
Pavel Hobza
Keyword(s):  
Wave Function ◽  
Comparative Study ◽  
Interaction Energy ◽  
Density Functional ◽  
Noncovalent Interaction ◽  
Data Set ◽  
Energy Calculations ◽  
Density Functional Methods ◽  
Functional Methods

CONSTRAINING SYMMETRY RESTORATION WITHIN THE NUCLEAR ENERGY DENSITY FUNCTIONAL METHOD

2010 ◽  
Vol 25 (21n23) ◽  
pp. 2016-2017
Author(s):  
J. SADOUDI ◽  
T. DUGUET
Keyword(s):  
Wave Function ◽  
Energy Density ◽  
Density Functional ◽  
Nuclear Energy ◽  
Density Functional Method ◽  
Energy Functional ◽  
Functional Method ◽  
Energy Density Functional ◽  
Density Functional Methods ◽  
Functional Methods

We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to difficulties to formulate the restoration of symmetries within the energy functional framework.

scholarly journals Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole

2015 ◽  
Vol 17 (31) ◽  
pp. 20093-20099 ◽  
Author(s):  
Shaohong L. Li ◽  
Xuefei Xu ◽  
Donald G. Truhlar
Keyword(s):  
Wave Function ◽  
Absorption Spectrum ◽  
Electronic Absorption Spectrum ◽  
Electronic Absorption ◽  
Density Functional ◽  
Computational Simulation ◽  
Electronic States ◽  
Excited Electronic States ◽  
Density Functional Methods ◽  
Functional Methods

Low-lying excited electronic states of thioanisole are calculated by various wave function and density functional methods. Electronic absorption spectrum is simulated and interpreted.

Comparative study of relativistic density functional methods applied to actinide species AcO22+and AcF6for Ac = U, Np

2002 ◽  
Vol 23 (8) ◽  
pp. 834-846 ◽  
Author(s):  
Maite García-Hernández ◽  
Christa Lauterbach ◽  
Sven Krüger ◽  
Alexei Matveev ◽  
Notker Rösch
Keyword(s):  
Comparative Study ◽  
Density Functional ◽  
Density Functional Methods ◽  
Functional Methods

scholarly journals ON THE BREAKING AND RESTORATION OF SYMMETRIES WITHIN THE NUCLEAR ENERGY DENSITY FUNCTIONAL FORMALISM

2011 ◽  
Vol 20 (02) ◽  
pp. 270-273 ◽  
Author(s):  
T. DUGUET ◽  
J. SADOUDI
Keyword(s):  
Wave Function ◽  
Energy Density ◽  
Density Functional ◽  
Nuclear Energy ◽  
Energy Functional ◽  
Functional Formalism ◽  
Energy Density Functional ◽  
Broken Symmetries ◽  
Density Functional Methods ◽  
Functional Methods

We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function-and energy-functional-based methods. In particular, we point to difficulties encountered within the energy functional framework and discuss new potential constraints on the underlying energy density functional that could make the restoration of broken symmetries better formulated within such a formalism. We refer to Ref.1 for details.

scholarly journals Hard sphere fluids at a soft repulsive wall: A comparative study using Monte Carlo and density functional methods

2011 ◽  
Vol 134 (21) ◽  
pp. 214706 ◽  
Author(s):  
Debabrata Deb ◽  
Alexander Winkler ◽  
Mohammad Hossein Yamani ◽  
Martin Oettel ◽  
Peter Virnau ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Comparative Study ◽  
Hard Sphere ◽  
Density Functional ◽  
Density Functional Methods ◽  
Functional Methods
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