Local-density correlation functional from the force-balance equation

Abstract

The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work, starting from a correlated wavefunction proposed originally by Colle and Salvetti [Theoret. Chim. Acta 37, 329 (1975)], we derive an analytical correlation-energy functional for the ground state based on the force-balance equation. The new functional is compared to the local-density correlation of the homogeneous electron gas and we find an increased performance for atomic systems, while it performs slightly worse on solids. From this point onward, the new force-based correlation functional can be systematically improved.

References in corpus (12)

• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Current-dependent exchange-correlation potential for dynamical linear response theory
• Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
• Time-dependent density functional theory beyond the adiabatic local density approximation
• Conserving Approximations in Time-Dependent Density Functional Theory
• Real-time electron dynamics with exact-exchange time-dependent density-functional theory
• Separation of the Exchange-Correlation Potential into Exchange plus Correlation: an Optimized Effective Potential Approach
• Existence, Uniqueness, and Construction of the Density-Potential Mapping in Time-Dependent Density-Functional Theory
• Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
• Force Balance Approach for Advanced Approximations in Density Functional Theories
• Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
• Exchange energies with forces in density-functional theory