scholarly journals Formally `exact' first-order Taylor series expansion for density functional theory

2002 ◽  
Vol 4 ◽  
pp. 36-36 ◽  
Author(s):  
Shiqi Zhou
Keyword(s):  
Density Functional Theory ◽  
Series Expansion ◽  
Taylor Series ◽  
Density Functional ◽  
Taylor Series Expansion ◽  
Functional Theory ◽  
First Order

scholarly journals Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation

2019 ◽  
Vol 21 (35) ◽  
pp. 18999-19010 ◽  
Author(s):  
Shane M. Parker ◽  
Saswata Roy ◽  
Filipp Furche
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Functions ◽  
Time Dependent ◽  
Functional Theory ◽  
Surface Hopping ◽  
First Order ◽  
Dependent Density

We report an efficient analytical implementation of first-order nonadiabatic derivative couplings between arbitrary Born–Oppenheimer states in the hybrid time-dependent density functional theory (TDDFT) framework using atom-centered basis functions.

Income and factor substitution: an investigation on the Solow growth model under the constant elasticity of substitution

2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Sedat Alatas
Keyword(s):  
Developing Countries ◽  
Series Expansion ◽  
Taylor Series ◽  
Taylor Series Expansion ◽  
Elasticity Of Substitution ◽  
Data Driven ◽  
Constant Elasticity ◽  
Content Type ◽  
Constant Elasticity Of Substitution ◽  
First Order

PurposeThe purpose of this study is to examine whether the elasticity of substitution (ES) varies between developed and developing countries.Design/methodology/approachThe author derives the growth regressions from the Solow model under the constant elasticity of substitution production function by using the first-order Taylor series expansion and estimate them for each country group classified based on time-varying behavior of income per worker using the data-driven algorithm.FindingsThe ES is not unitary and varies among country groups. Developed countries generally have a higher ES than developing countries.Originality/valueFor the first time, the author uses the first-order Taylor series expansion to linearize the steady-state value of income per worker, as the author considers this approach to be relatively more straight-forward and tractable. Furthermore, the author estimates the equations using both cross-section and panel data techniques and employs the data-driven algorithm proposed by Phillips and Sul (2007) to classify countries.

scholarly journals Molecular Structure, Vibrational Analysis and First Order Hyperpolarizability of 4-Methyl-3-Nitrobenzoic Acid Using Density Functional Theory

2015 ◽  
Vol 05 (03) ◽  
pp. 91-107 ◽  
Author(s):  
Jyothi Prashanth ◽  
Gaddam Ramesh ◽  
Jarupula Laxman Naik ◽  
Jai Kishan Ojha ◽  
Byru Venkatram Reddy ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Functional Theory ◽  
First Order ◽  
Nitrobenzoic Acid
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