Incorporating Protein Environments in Density Functional Theory:  A Self-Consistent Reaction Field Calculation of Redox Potentials of [2Fe2S] Clusters in Ferredoxin and Phthalate Dioxygenase Reductase

1998 ◽  
Vol 102 (31) ◽  
pp. 6311-6324 ◽  
Author(s):  
Jian Li ◽  
Melanie R. Nelson ◽  
Chun Y. Peng ◽  
Donald Bashford ◽  
Louis Noodleman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Field Calculation ◽  
Redox Potentials ◽  
Functional Theory ◽  
Reaction Field ◽  
Self Consistent

scholarly journals A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited

Molecules ◽  
2021 ◽  
Vol 26 (3) ◽  
pp. 521
Author(s):  
Peikun Zheng ◽  
Chenru Ji ◽  
Fuming Ying ◽  
Peifeng Su ◽  
Wei Wu
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Valence Bond ◽  
Field Calculation ◽  
Excitation Energies ◽  
Functional Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

A recently developed valence-bond-based multireference density functional theory, named λ-DFVB, is revisited in this paper. λ-DFVB remedies the double-counting error of electron correlation by decomposing the electron–electron interactions into the wave function term and density functional term with a variable parameter λ. The λ value is defined as a function of the free valence index in our previous scheme, denoted as λ-DFVB(K) in this paper. Here we revisit the λ-DFVB method and present a new scheme based on natural orbital occupation numbers (NOONs) for parameter λ, named λ-DFVB(IS), to simplify the process of λ-DFVB calculation. In λ-DFVB(IS), the parameter λ is defined as a function of NOONs, which are straightforwardly determined from the many-electron wave function of the molecule. Furthermore, λ-DFVB(IS) does not involve further self-consistent field calculation after performing the valence bond self-consistent field (VBSCF) calculation, and thus, the computational effort in λ-DFVB(IS) is approximately the same as the VBSCF method, greatly reduced from λ-DFVB(K). The performance of λ-DFVB(IS) was investigated on a broader range of molecular properties, including equilibrium bond lengths and dissociation energies, atomization energies, atomic excitation energies, and chemical reaction barriers. The computational results show that λ-DFVB(IS) is more robust without losing accuracy and comparable in accuracy to high-level multireference wave function methods, such as CASPT2.

Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

2018 ◽  
Vol 20 (15) ◽  
pp. 10132-10141 ◽  
Author(s):  
Pan Du ◽  
Yuan Gao ◽  
Ping Wu ◽  
Chenxin Cai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Reaction ◽  
Methanol Decomposition ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Self Consistent ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

scholarly journals Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50496-50507 ◽  
Author(s):  
Chih-Ying Lin ◽  
Kerwin Hui ◽  
Jui-Hui Chung ◽  
Jeng-Da Chai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Self Consistent

We propose a self-consistent scheme for the determination of the fictitious temperature in thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys., 2012, 136, 154104].

Sign in / Sign up

Export Citation Format

Share Document