Výsledky vyhledávání - "Dale Stephen"

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Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional Theory

Autor: Li, Tianbo, Lin, Min, Dale, Stephen, Shi, Zekun, Neto, A. H. Castro, Novoselov, Kostya S., Vignale, Giovanni

We present a novel approach to address the challenges of variable occupation numbers in direct optimization of density functional theory (DFT). By parameterizing both the eigenfunctions and the occupation matrix, our method minimizes the free energy

Externí odkaz: http://arxiv.org/abs/2411.05033

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Report

State-specific density functionals for excited states from ensembles

Autor: Gould, Tim, Dale, Stephen G, Kronik, Leeor, Pittalis, Stefano

We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations, by consider

Externí odkaz: http://arxiv.org/abs/2406.18105

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