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Predicting the Redox Potentials and Hammett Parameters of Quinone Derivatives with the Information-Theoretic Approach. [PDF]
Entropy (Basel)Xu M +6 more
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Properties of Bisdiazo Compounds and Their Derived Carbenes via Density Functional Theory. [PDF]
ChemphyschemLiu X, Moloney MG.
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Challenges and strategies for first-principles simulations of two-dimensional magnetic phenomena.
NanoscaleGarrido Aldea J +3 more
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Experimental methods in chemical engineering: Density functional theory
The Canadian Journal of Chemical Engineering, 2021AbstractDensity functional theory (DFT) computations apply to physics, chemistry, material science, and engineering. In chemical engineering, DFT identifies material structure and properties, and mechanisms for phenomena such as chemical reaction and phase transformation that are otherwise impossible to measure experimentally. Even though its practical
Hasan Al‐Mahayni +4 more
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Density‐functional tight binding—an approximate density‐functional theory method
WIREs Computational Molecular Science, 2012AbstractIn this paper, we review the foundations of the density‐functional tight‐binding (DFTB) method. The method is based on the density‐functional theory as formulated by Hohenberg and Kohn. It introduces several approximations: First, densities and potentials are written as superpositions of atomic densities and potentials.
Gotthard Seifert, Jan‐Ole Joswig
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Numerical methods for Kohn–Sham density functional theory
Acta Numerica, 2019Kohn–Sham density functional theory (DFT) is the most widely used electronic structure theory. Despite significant progress in the past few decades, the numerical solution of Kohn–Sham DFT problems remains challenging, especially for large-scale systems.
Lin, Lin, Lu, Jianfeng, Ying, Lexing
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Evolution-operator method for density functional theory
Physical Review B, 2007We describe an implementation of density functional theory that is formulated fully in configuration space, where all wave functions, densities, and potentials are represented on a grid. Central to the method is a fourth-order factorization of the evolution operator for the Kohn-Sham Hamiltonian.
E. R. Hernández +3 more
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Transition functional method in the density-functional theory
Physical Review A, 1996Based on functional expansions developed recently, transition functional method is introduced. This method can be considered a functional generalization of Slater's transition-state method. It can be used to calculate energy differences accurately. \textcopyright{} 1996 The American Physical Society.
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A Proximal Gradient Method for Ensemble Density Functional Theory
SIAM Journal on Scientific Computing, 2015Summary: The ensemble density functional theory (E-DFT) is valuable for simulations of metallic systems due to the absence of a gap in the spectrum of the Hamiltonian matrices. Although the widely used self-consistent field (SCF) iteration method can be extended to solve the minimization of the total energy functional with respect to orthogonality ...
Ulbrich, Michael +4 more
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