Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods
We present numerical results for the equation of state of an infinite chain of hydrogen atoms.
A variety of modern many-body methods are employed, with exhaustive cross-checks and …
A variety of modern many-body methods are employed, with exhaustive cross-checks and …
Compressing Green's function using intermediate representation between imaginary-time and real-frequency domains
Model-independent compact representations of imaginary-time data are presented in terms
of the intermediate representation (IR) of analytical continuation. We demonstrate the …
of the intermediate representation (IR) of analytical continuation. We demonstrate the …
Sparse sampling approach to efficient ab initio calculations at finite temperature
Efficient ab initio calculations of correlated materials at finite temperatures require compact
representations of the Green's functions both in imaginary time and in Matsubara frequency …
representations of the Green's functions both in imaginary time and in Matsubara frequency …
Implementation of the maximum entropy method for analytic continuation
We present Maxent, a tool for performing analytic continuation of spectral functions using the
maximum entropy method. The code operates on discrete imaginary axis datasets (values …
maximum entropy method. The code operates on discrete imaginary axis datasets (values …
Discrete Lehmann representation of imaginary time Green's functions
We present an efficient basis for imaginary time Green's functions based on a low-rank
decomposition of the spectral Lehmann representation. The basis functions are simply a set …
decomposition of the spectral Lehmann representation. The basis functions are simply a set …
Self-energy embedding theory (SEET) for periodic systems
We present an implementation of the self-energy embedding theory (SEET) for periodic
systems and provide a fully self-consistent embedding solution for a simple realistic periodic …
systems and provide a fully self-consistent embedding solution for a simple realistic periodic …
[HTML][HTML] Self-consistent second-order Green's function perturbation theory for periodic systems
Despite recent advances, systematic quantitative treatment of the electron correlation
problem in extended systems remains a formidable task. Systematically improvable Green's …
problem in extended systems remains a formidable task. Systematically improvable Green's …
On the Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation
MF Lange, TC Berkelbach - Journal of chemical theory and …, 2018 - ACS Publications
We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron
affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal …
affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal …
Finite temperature quantum embedding theories for correlated systems
The cost of the exact solution of the many-electron problem is believed to be exponential in
the number of degrees of freedom, necessitating approximations that are controlled and …
the number of degrees of freedom, necessitating approximations that are controlled and …
Low rank compression in the numerical solution of the nonequilibrium Dyson equation
We propose a method to improve the computational and memory efficiency of numerical
solvers for the nonequilibrium Dyson equation in the Keldysh formalism. It is based on the …
solvers for the nonequilibrium Dyson equation in the Keldysh formalism. It is based on the …