Projection-based embedding theory for solving Kohn-Sham density functional theory
From MaRDI portal
Abstract: Quantum embedding theories are playing an increasingly important role in bridging different levels of approximation to the many body Schr"odinger equation in physics, chemistry and materials science. In this paper, we present a linear algebra perspective of the recently developed projection based embedding theory (PET) [Manby et al, J. Chem. Theory Comput. 8, 2564, 2012], restricted to the context of Kohn-Sham density functional theory. By partitioning the global degrees of freedom into a `system' part and a `bath' part, and by choosing a proper projector from the bath, PET is an in principle exact formulation to confine the calculation to the system part only, and hence can be carried out with reduced computational cost. Viewed from the perspective of the domain decomposition method, one particularly interesting feature of PET is that it does not enforce a boundary condition explicitly, and remains applicable even when the discretized Hamiltonian matrix is dense, such as in the context of the planewave discretization. In practice, the accuracy of PET depends on the accuracy of the projector for the bath. Based on the linear algebra reformulation, we develop a first order perturbation correction to the projector from the bath to improve its accuracy. Numerical results for real chemical systems indicate that with a proper choice of reference system, the perturbatively corrected PET can be sufficiently accurate even when strong perturbation is applied to very small systems, such as the computation of the ground state energy of a SiHF molecule, using a SiH molecule as the reference system.
Recommendations
- PEXSI-: a Green's function embedding method for Kohn-Sham density functional theory
- Finite temperature quantum embedding theories for correlated systems
- Variational Embedding for Quantum Many‐Body Problems
- The embedding method for electronic structure
- Chapter 12: On the principal difference between the exact and approximate frozen-density embedding theory
Cites work
- Computing localized representations of the Kohn-Sham subspace via randomization and refinement
- Decay properties of spectral projectors with applications to electronic structure
- GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
- scientific article; zbMATH DE number 6159604 (Why is no real title available?)
- KSSOLV -- a MATLAB toolbox for solving the Kohn-Sham equations
- On the analysis of the discretized Kohn-Sham density functional theory
- PEXSI-: a Green's function embedding method for Kohn-Sham density functional theory
- Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
Cited in
(5)- PEXSI-: a Green's function embedding method for Kohn-Sham density functional theory
- Spectral methods for nonlinear functionals and functional differential equations
- KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set
- Chapter 12: On the principal difference between the exact and approximate frozen-density embedding theory
- Finite temperature quantum embedding theories for correlated systems
This page was built for publication: Projection-based embedding theory for solving Kohn-Sham density functional theory
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5222110)
