Density Functional Theory

DOI10.1007/978-3-031-22340-2MaRDI QIDQ6042548zbMATH OpenFDO

Authors

Publication date 11 May 2023

Full work available at URL https://doi.org/10.1007/978-3-031-22340-2

Mathematics Subject Classification ID

Collections of articles of miscellaneous specific interest (00B15) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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• A rigorous formulation of density functional theory for spinless fermions in one dimension
• Asymptotics of the Kantorovich potential for the optimal transport with Coulomb cost
• Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals
• Numerical analysis of finite dimensional approximations in finite temperature DFT
• Scattering for the one dimensional Hartree Fock equation
• Classical density functional theory: the local density approximation
• Density-functional theory for the Dicke Hamiltonian
• Convergence rate of entropy-regularized multi-marginal optimal transport costs
• Optimizers for the finite-rank Lieb-Thirring inequality
• Stability of homogeneous equilibria of the Hartree-Fock equation for its equivalent formulation for random fields
• Sampling-based methods for multi-block optimization problems over transport polytopes
• Efficient Krylov methods for linear response in plane-wave electronic structure calculations
• Partial regularity of optimal transport with Coulomb cost
• Strictly localized orbitals from spatial partitioning with the discontinuous Galerkin method
• Energy-adaptive Riemannian conjugate gradient method for density functional theory

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