DIAGPT Diagram Literature Map#

This page gives the documentation-site entry point for the papers behind the restored DIAGPT diagram kernels. It is intentionally DOI-first: local PDF caches are not part of the product documentation.

Conceptual Line#

time-ordered QED diagrams
-> linked many-body perturbation diagrams
-> multiconfigurational model-space diagrams
-> Hose-Kaldor general-model-space diagrams
-> Zaitsevskii-Cimiraglia multipartitioning diagrams
-> DIAGPT kernels
-> modern effective-Hamiltonian and active-space descendants

The important continuity is algebraic rather than visual. The old diagram language corresponds to projectors, resolvents, effective Hamiltonians, connected contractions, and internal/external-space partitions in modern implementations.

Primary DIAGPT Line#

Year

Source

DOI

1957

Goldstone, Derivation of the Brueckner many-body theory

https://doi.org/10.1098/rspa.1957.0037

1974

Lindgren, The Rayleigh-Schrodinger perturbation and the linked-diagram theorem for a multi-configurational model space

https://doi.org/10.1088/0022-3700/7/18/010

1979

Hose and Kaldor, Diagrammatic many-body perturbation theory for general model spaces

https://doi.org/10.1088/0022-3700/12/23/012

1980

Hose and Kaldor, A General-Model-Space Diagrammatic Perturbation Theory

https://doi.org/10.1088/0031-8949/21/3-4/019

1981

Hose and Kaldor, The shifted scheme in the general-model-space diagrammatic perturbation theory

https://doi.org/10.1016/0301-0104(81)85140-3

1982

Hose and Kaldor, Quasidegenerate perturbation theory

https://doi.org/10.1021/j100209a005

1985

Cimiraglia, Second order perturbation correction to CI energies by use of diagrammatic techniques

https://doi.org/10.1063/1.449362

1995

Zaitsevskii and Malrieu, Multi-partitioning quasidegenerate perturbation theory

https://doi.org/10.1016/0009-2614(94)01503-N

1996

Cimiraglia, Many-body multireference Moller-Plesset and Epstein-Nesbet perturbation theory

https://doi.org/10.1002/(SICI)1097-461X(1996)60:1<167::AID-QUA18>3.0.CO;2-C

1997

Zaitsevskii and Malrieu, Spin-adapted multipartitioning perturbation theory

https://doi.org/10.1007/s002140050230

1999

Zaitsevskii and Cimiraglia, Diagrammatic formulation of the second-order many-body multipartitioning perturbation theory

https://doi.org/10.1002/(SICI)1097-461X(1999)73:5<395::AID-QUA2>3.0.CO;2-T

How This Maps to DIAGPT Code#

Diagram idea

Code-level meaning

Model space

determinant/configuration subspace used to build the effective Hamiltonian

External lines

hole/particle differences between reference and external determinants

Denominator contour

resolvent or energy denominator for a perturbative contribution

Linked topology

connected contribution retained in the second-order kernel

Diagram class

specialized DIAGPT routines for determinant-difference signatures

Bra/ket partitioning

state-specific zero-order energy and denominator choices

The DIAGPT diagram routines should be documented with FORD-compatible comments that connect each routine to its determinant-difference class, denominator convention, and returned Hamiltonian contribution.

Modern Descendants#

Legacy idea

Modern family

Representative source

General-model-space effective Hamiltonian

Intermediate-Hamiltonian Fock-space coupled cluster

Meissner 2001, https://doi.org/10.1016/S0065-3276(05)39011-3

Determinant-selected model spaces

Selected-space MRPT

Malrieu and Heully 2023, https://doi.org/10.1063/5.0153416

Active/reference-space plus second-order external correction

CASPT2, NEVPT2, GASPT2, XMS-CASPT2

Ma et al. 2016, https://doi.org/10.1021/acs.jctc.6b00382

Effective-Hamiltonian reduction of large excited-state spaces

DFT/MRCI(2), QDPT solvers

Neville and Schuurman 2022, https://doi.org/10.1063/5.0118285

Diagrammatic response theory

ADC / intermediate-state representation

Dreuw et al. 2023, https://doi.org/10.1021/acs.jpca.3c02761

Renormalized multireference perturbation theory

DSRG-MRPT2/3

Zhao and Evangelista 2024, https://doi.org/10.1021/acs.jpclett.4c01372

Practical Reading Order#

  1. Hose and Kaldor 1979 for the general-model-space diagram language.

  2. Zaitsevskii and Cimiraglia 1999 for the DIAGPT-specific multipartitioning diagram formulation.

  3. Cimiraglia 1985 and 1996 for the determinant-based second-order correction path connected to CIPSI and Epstein-Nesbet partitioning.

  4. Malrieu and Heully 2023 for the closest modern update to selected determinant model spaces.

  5. Meissner 2001 for the bridge from model-space perturbation theory to intermediate-Hamiltonian coupled-cluster methods.