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Title: Self-Energy Embedding Theory (SEET) for Periodic Systems

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2]; ORCiD logo [3]; ORCiD logo [4]
  1. Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Chemistry
  2. Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Physics
  3. Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Chemistry, and Dept. of Physics; Vietnam Academy of Science and Technology (VAST), Ho Chi Minh City (Vietnam). Ho Chi Minh City Inst. of Physics
  4. Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Chemistry, and Dept. of Physics; Flatiron Inst., New York, NY (United States). Center for Computational Quantum Physics
+ Show Author Affiliations

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 problem—one-dimensional (1D) crystalline hydrogen—that displays many of the features present in complex real materials. For this system, we observe a remarkable agreement between our finite-temperature periodic implementation results and well-established and accurate zero-temperature auxiliary quantum Monte Carlo data extrapolated to thermodynamic limit. Finally, we discuss differences and similarities with other Green’s function embedding methods and provide the detailed algorithmic steps crucial for highly accurate and reproducible results.

Research Organization:
Univ. of Michigan, Ann Arbor, MI (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
ER16391; SC0010381
OSTI ID:
1489164
Alternate ID(s):
OSTI ID: 1490200; OSTI ID: 1843760
Journal Information:
Journal of Chemical Theory and Computation, Vol. 15, Issue 1; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (50)

Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Hubbard model in infinite dimensions journal March 1992
Strongly Correlated Electron Materials: Dynamical Mean-Field Theory and Electronic Structure
  • Georges, Antoine
  • LECTURES ON THE PHYSICS OF HIGHLY CORRELATED ELECTRON SYSTEMS VIII: Eighth Training Course in the Physics of Correlated Electron Systems and High-Tc Superconductors, AIP Conference Proceedings https://doi.org/10.1063/1.1800733
conference January 2004
First-Principles Approach to the Electronic Structure of Strongly Correlated Systems: Combining the G W Approximation and Dynamical Mean-Field Theory journal February 2003
Dynamical screening in correlated electron systems—from lattice models to realistic materials journal July 2016
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory journal November 2012
Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory journal February 2013
Bootstrap embedding: An internally consistent fragment-based method journal August 2016
Systematically improvable multiscale solver for correlated electron systems journal March 2015
Communication: Towards ab initio self-energy embedding theory in quantum chemistry journal December 2015
Rigorous Ab Initio Quantum Embedding for Quantum Chemistry Using Green’s Function Theory: Screened Interaction, Nonlocal Self-Energy Relaxation, Orbital Basis, and Chemical Accuracy journal September 2016
Finite temperature quantum embedding theories for correlated systems journal February 2017
Generalized Self-Energy Embedding Theory journal May 2017
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 journal September 2017
Spin-Unrestricted Self-Energy Embedding Theory journal July 2018
The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations book January 1987
Second-order perturbation theory with a CASSCF reference function journal July 1990
n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants journal November 2002
Introduction of n -electron valence states for multireference perturbation theory journal June 2001
Ground-State Energy of a Many-Fermion System. II journal June 1960
Practical consequences of the Luttinger-Ward functional multivaluedness for cluster DMFT methods journal March 2018
Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation journal April 2005
Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory journal June 2014
Self-consistent second-order Green’s function perturbation theory for periodic systems journal February 2016
Fractional charge and spin errors in self-consistent Green’s function theory journal May 2015
Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms journal January 2016
Efficient Temperature-Dependent Green’s Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green’s Functions journal April 2016
Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function journal November 2016
Combining Density Functional Theory and Green’s Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional journal October 2017
Chebyshev polynomial representation of imaginary-time response functions journal August 2018
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Continuous-time Monte Carlo methods for quantum impurity models journal May 2011
Dynamical mean-field theory from a quantum chemical perspective journal March 2011
Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory journal October 2012
Monte Carlo calculations of coupled boson-fermion systems. I journal October 1981
Constrained path Monte Carlo method for fermion ground states journal March 1997
Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants journal April 2003
Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo journal October 2017
Temperature and bath size in exact diagonalization dynamical mean field theory journal December 2011
Maximally localized Wannier functions: Theory and applications journal October 2012
Locality properties and Wannier functions for interacting systems journal July 2001
The insulating and conducting crystal states. Localization and delocalization of electronic states journal September 1999
Local Hamiltonians for quantitative Green's function embedding methods journal November 2014
Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group journal October 2006
Implementation of the maximum entropy method for analytic continuation journal June 2017
Multitier self-consistent G W + EDMFT journal September 2017
Influence of Fock exchange in combined many-body perturbation and dynamical mean field theory journal June 2017
When strong correlations become weak: Consistent merging of G W and DMFT journal November 2016
Exact diagonalization solver for extended dynamical mean-field theory journal December 2017

Cited By (7)

Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green’s function implementation journal December 2019
RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods journal December 2019
Sparse sampling approach to efficient ab initio calculations at finite temperature journal January 2020
An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas journal May 2019
Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions text January 2018
An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas text January 2019
Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation text January 2019

Figures / Tables (4)

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