Finite-temperature evaluation of the Fermi density operator
F. Gagel
Abstract
A rational expansion of the Fermi density operator is proposed. This approach allows to calculate efficiently physical properties of fermionic systems at finite temperatures without solving an eigenvalue problem. Using N evaluations of the Green's function, the Fermi density operator can be approximated, subject to a given precision, in the energy interval from -A to infinity with A proportional to N. The presented method may become especially useful for electronic structure calculations involving the calculation of charge densities.
Create a lesson
Related papers
LAO+: Focused, Multi-Replica Accelerated Orthogonal Sampling for Robust Binding Free Energy Predictions
Narjes Ansari, Florent Hédin, Jérôme Hénin et al.
Learning to reconstruct Germano Differential Filtered Fields with Convolutional Neural Networks for Large Eddy Simulation of Plasma Turbulence
Jony Castagna, Josh Williams
Online reduced-order modeling from primal solver trajectories for PDE-constrained optimization
Zhe Lu, Wenbo Cao, Weiwei Zhang
GeONet: Geometry-Encoded Operator Network for Predicting Flow in Heterogeneous Porous Media
Md Lal Mamud, Maruti K. Mudunuru, Yucheng Fu et al.
A nonequilibrium-capturing unified gas-kinetic scheme I: discrete orthogonal basis construction and expansion on velocity space
Hongyu Liu, Kun Xu
Standardized Planck-Mean Absorption Coefficients for High-Temperature Gases
Ryan D. DeBoskey, Clayton M. Geipel, Brian T. Bojko