Finite-size effects in response functions of molecular systems

DOI10.5802/SMAI-JCM.87MaRDI QIDQ2679837zbMATH OpenOpenAlexFDO

Authors Mi-Song Dupuy, Antoine Levitt

Publication date 26 January 2023

Published in The SMAI journal of computational mathematics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2102.09841

zbMATH Keywords

finite-size effectslimiting absorption principlelinear responsescattering

Mathematics Subject Classification ID

Scattering theory for PDEs (35P25) PDEs in connection with quantum mechanics (35Q40) Stability and convergence of numerical methods for initial value and initial-boundary value problems involving PDEs (65M12)

Recommendations

• Finite dimensional approximations for the electronic ground state solution of a molecular system
• Numerical stability and efficiency of response property calculations in density functional theory
• Finite element approximations for Schrödinger equations with applications to electronic structure computations
• Linear response for confined particles
• High-order K-space linear response of a noninteracting Fermion system in an external potential

Cites work

• \(C_0\)-groups, commutator methods and spectral theory of \(N\)-body Hamiltonians
• A construction of the fundamental solution for the Schrödinger equation
• A mathematical formulation of the random phase approximation for crystals
• A theoretical investigation of time-dependent Kohn-Sham equations: new proofs
• Absence of singular continuous spectrum for certain self-adjoint operators
• Approximating Resonances with the Complex Absorbing Potential Method
• Computing Spectral Measures of Self-Adjoint Operators
• Convergence rates of supercell calculations in the reduced Hartree-Fock model
• Evolution of a model quantum system under time periodic forcing: conditions for complete ionization
• scientific article; zbMATH DE number 3493415 (Why is no real title available?)
• scientific article; zbMATH DE number 3622441 (Why is no real title available?)
• scientific article; zbMATH DE number 3893811 (Why is no real title available?)
• Linear response theory for magnetic Schrödinger operators in disordered media
• Long-time behaviour of time-dependent density functional theory
• Long-time dynamics of the Schrödinger-Poisson-Slater system
• Non-consistent approximations of self-adjoint eigenproblems: application to the supercell method
• Non-equilibrium almost-stationary states and linear response for gapped quantum systems
• Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models
• Numerical quadrature in the Brillouin zone for periodic Schrödinger operators
• ON THE TIME-DEPENDENT HARTREE–FOCK EQUATIONS COUPLED WITH A CLASSICAL NUCLEAR DYNAMICS
• Quantum transport in disordered systems under magnetic fields: a study based on operator algebras
• Resonance theory for periodic Schrödinger operators
• Screening in the finite-temperature reduced Hartree-Fock model
• Supercell calculations in the reduced Hartree-Fock model for crystals with local defects
• The adiabatic theorem and linear response theory for extended quantum systems

Cited in

(4)

• Finite-size effects in response functions of molecular systems
• Finite sampling interval effects in Kramers-Moyal analysis
• ContHutch++: stochastic trace estimation for implicit integral operators
• Linear response and resonances in adiabatic time-dependent density functional theory

This page was built for publication: Finite-size effects in response functions of molecular systems

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q2679837)