The chemical potential 渭, as it appears in density functional theory, is examined extensively for harmonically interacting spin- fermions in three dimensions. For this system the energy and chemical potential are discontinuous functions of the particle number if the most straightforward equation is ...
Making use of the Bethe-ansatz results from the homogeneous Hubbard model,we construct the chemical potential-functional theory(μ-BALDA) for the inhomogeneous Hubbard model instead of the commonly used density-functional theory, in order to solve the in-convergence problem of the Kohn-Sham ...
On the other side the chemical potential is one of the basis variables of an equivalent formulation of the density functional theory (DFT) [2], [3]. In this case, the grant potential Ω of the system considered as a functional of the electron density n, attains a minimum at the ground...
As far as is known [1], the electronic chemical potential (ECP) of a many-electron system can be introduced in the framework of the density functional theory in two related ways. The first definition of ECP is based on the differential expression for the ground-state electronic energy of a...
Key words: Chemical potential inequality principleRegional density functional theoryIrreversible thermodynamicsInterfaceQuantum mechanical law of mass actionRegional density functional theory has been extended to treat irreversible thermodynamic electronic processes for application to adiabatic electron-transfer ...
Elementary properties of an energy functional of the first‐order reduced density matrix is illuminated by identification of the chemical potential as the negative of the electronegativity; Sanderson's Principle of Electronegativity Equalization ... RA Donnelly,RG Parr - 《Journal of Chemical Physics》 ...
All density functional theory (DFT) calculations were carried out using the Gaussian 16 software Revision A.03. The geometries were optimized using the B3LYP-GD3BJ functional with a basis set of def-TZVP for all atoms. Vibrational frequency calculations were performed for all the stationary points...
potential to the electron density and a second map of the density to the total energy53. Rather than delivering a solution to the KS equations, the first map (denoted the ML-HK map) bypasses the KS equations in a manner that is akin to solving the original Hohenberg-Kohn functional ...
Catalysis Computational chemistry Density functional theory Method development Physical chemistryThis article is cited by Prediction of chemical reaction yields with large-scale multi-view pre-training Runhan Shi Gufeng Yu Yang Yang Journal of Cheminformatics (2024) Comparing ANI-2x, ANI-1ccx neural ...
A current‐density functional theory for the calculation of nuclear magnetic resonance chemical shifts is presented. If the Kohn–Sham orbitals are expanded in a finite basis set, one of the main problems is the strong dependency of the results with respect to a shift of the gauge origin of ...