Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Coupled cluster Green function: Model involving single and double excitations

Abstract

In this paper, we report on the development of a parallel implementation of the coupled-cluster (CC) Green function formulation (GFCC) employing single and double excitations in the cluster operator (GFCCSD). A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω). The detailed description of the underlying algorithm is provided, including approximations used that preserve the pole structure of the full GFCCSD method, thereby reducing the computational costs while maintaining an accurate character of methodology. Furthermore, for systems with strong local correlation, our formulation reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally. Here, to demonstrate the accuracy of our approach, several examples including calculations of ionization potentials for benchmark systems are presented and compared against experiment.

Authors:
 [1];  [2];  [1]
+ Show Author Affiliations
  1. Louisiana State Univ., Baton Rouge, LA (United States)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1337212
Alternate Identifier(s):
OSTI ID: 1246530
Report Number(s):
PNNL-SA-114925
Journal ID: ISSN 0021-9606; 48604; KP1704020
Grant/Contract Number:  
AC05-76RL01830; SC0012432
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Coupled cluster Green function; excitations; computation; algorithm; Environmental Molecular Sciences Laboratory

Citation Formats

Bhaskaran-Nair, Kiran, Kowalski, Karol, and Shelton, William A. Coupled cluster Green function: Model involving single and double excitations. United States: N. p., 2016. Web. doi:10.1063/1.4944960.
Copy to clipboard
Bhaskaran-Nair, Kiran, Kowalski, Karol, & Shelton, William A. Coupled cluster Green function: Model involving single and double excitations. United States. https://doi.org/10.1063/1.4944960
Copy to clipboard
Bhaskaran-Nair, Kiran, Kowalski, Karol, and Shelton, William A. Fri . "Coupled cluster Green function: Model involving single and double excitations". United States. https://doi.org/10.1063/1.4944960. https://www.osti.gov/servlets/purl/1337212.
Copy to clipboard
@article{osti_1337212,
title = {Coupled cluster Green function: Model involving single and double excitations},
author = {Bhaskaran-Nair, Kiran and Kowalski, Karol and Shelton, William A.},
abstractNote = {In this paper, we report on the development of a parallel implementation of the coupled-cluster (CC) Green function formulation (GFCC) employing single and double excitations in the cluster operator (GFCCSD). A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω). The detailed description of the underlying algorithm is provided, including approximations used that preserve the pole structure of the full GFCCSD method, thereby reducing the computational costs while maintaining an accurate character of methodology. Furthermore, for systems with strong local correlation, our formulation reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally. Here, to demonstrate the accuracy of our approach, several examples including calculations of ionization potentials for benchmark systems are presented and compared against experiment.},
doi = {10.1063/1.4944960},
journal = {Journal of Chemical Physics},
number = 14,
volume = 144,
place = {United States},
year = {Fri Apr 08 00:00:00 EDT 2016},
month = {Fri Apr 08 00:00:00 EDT 2016}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.4944960
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 40 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism
journal, February 2012

  • Brabec, Jiří; Pittner, Jiří; van Dam, Hubertus J. J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2
  • DOI: 10.1021/ct200809m

Functional subunits in the nucleic acid bases uracil and thymine
journal, January 1975

Ultraviolet photoelectron studies of biological pyrimidines. The valence electronic structure of cytosine
journal, April 1978

  • Yu, C.; Peng, S.; Akiyama, I.
  • Journal of the American Chemical Society, Vol. 100, Issue 8
  • DOI: 10.1021/ja00476a006

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982

  • Purvis, George D.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 76, Issue 4
  • DOI: 10.1063/1.443164

Simple Approximate Physical Orbitals for G W Quasiparticle Calculations
journal, October 2011

Second order many‐body perturbation approximations to the coupled cluster Green’s function
journal, January 1995

  • Nooijen, Marcel; Snijders, Jaap G.
  • The Journal of Chemical Physics, Vol. 102, Issue 4
  • DOI: 10.1063/1.468900

Electron propagator theory with the ground state correlated by the coupled-cluster method
journal, March 1993

  • Meissner, Leszek; Bartlett, Rodney J.
  • International Journal of Quantum Chemistry, Vol. 48, Issue S27
  • DOI: 10.1002/qua.560480810

Calculation of spectra and spin-spin coupling constants using a coupled-cluster polarization propagator method
journal, March 1987

  • Geertsen, Jan; Oddershede, Jens; Scuseria, Gustavo E.
  • International Journal of Quantum Chemistry, Vol. 32, Issue S21
  • DOI: 10.1002/qua.560320746

Coupled-cluster method for multideterminantal reference states
journal, October 1981

A calculation of the electron detachment energy of NO 2 −
journal, March 1977

  • Andersen, Earl; Simons, Jack
  • The Journal of Chemical Physics, Vol. 66, Issue 6
  • DOI: 10.1063/1.434280

Nobel Lecture: Semiconducting and metallic polymers: The fourth generation of polymeric materials
journal, September 2001

Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians
journal, September 2014

  • Kowalski, K.; Bhaskaran-Nair, K.; Shelton, W. A.
  • The Journal of Chemical Physics, Vol. 141, Issue 9
  • DOI: 10.1063/1.4893527

Ab initio determination of the ionization potentials of DNA and RNA nucleobases
journal, August 2006

  • Roca-Sanjuán, Daniel; Rubio, Mercedes; Merchán, Manuela
  • The Journal of Chemical Physics, Vol. 125, Issue 8
  • DOI: 10.1063/1.2336217

Photoelectron spectroscopy of carbonyls. Ureas, uracils, and thymine
journal, June 1976

  • Dougherty, D.; Wittel, K.; Meeks, J.
  • Journal of the American Chemical Society, Vol. 98, Issue 13
  • DOI: 10.1021/ja00429a013

One-body Green's function for atoms and molecules: theory and application
journal, February 1975

Ultraviolet photoelectron studies of the ground-state electronic structure and gas-phase tautomerism of purine and adenine
journal, July 1980

  • Lin, J.; Yu, C.; Peng, S.
  • Journal of the American Chemical Society, Vol. 102, Issue 14
  • DOI: 10.1021/ja00534a010

Molecular Understanding of Organic Solar Cells: The Challenges
journal, November 2009

  • Brédas, Jean-Luc; Norton, Joseph E.; Cornil, Jérôme
  • Accounts of Chemical Research, Vol. 42, Issue 11
  • DOI: 10.1021/ar900099h

Photoelectron spectroscopy of some biological molecules
journal, January 1978

  • Dougherty, D.; Younathan, E. S.; Voll, R.
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 13, Issue 3
  • DOI: 10.1016/0368-2048(78)85042-7

Scalable implementations of accurate excited-state coupled cluster theories: application of high-level methods to porphyrin-based systems
conference, January 2011

  • Kowalski, Karol; Krishnamoorthy, Sriram; Olson, Ryan M.
  • Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis on - SC '11
  • DOI: 10.1145/2063384.2063481

Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism
journal, September 2012

  • Bhaskaran-Nair, Kiran; Brabec, Jiří; Aprà, Edoardo
  • The Journal of Chemical Physics, Vol. 137, Issue 9
  • DOI: 10.1063/1.4747698

Short-range correlations in nuclear wave functions
journal, June 1960

A new implementation of the full CCSDT model for molecular electronic structure
journal, November 1988

GW quasiparticle spectra from occupied states only
journal, March 2010

UV photoelectron spectra, reduction potentials and MO calculations of intramolecularly hydrogen-bonded naphtoquinones
journal, January 1990

Enhanced Superconductivity in Superlattices of High- T c Cuprates
journal, October 2008

Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals
journal, November 2008

  • Demel, Ondřej; Shamasundar, K. R.; Kong, Liguo
  • The Journal of Physical Chemistry A, Vol. 112, Issue 46
  • DOI: 10.1021/jp800577q

Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
journal, November 2006

Photoelectron spectroscopy of carbonyls. Biological molecules
journal, January 1977

  • Dougherty, D.; McGlynn, S. P.
  • The Journal of Chemical Physics, Vol. 67, Issue 3
  • DOI: 10.1063/1.434949

The Electron Propagator Picture of Molecular Electronic Structure
book, May 1997

Bridging single and multireference coupled cluster theories with universal state selective formalism
journal, May 2013

  • Bhaskaran-Nair, Kiran; Kowalski, Karol
  • The Journal of Chemical Physics, Vol. 138, Issue 20
  • DOI: 10.1063/1.4806768

A state-specific multi-reference coupled cluster formalism with molecular applications
journal, May 1998

Ultraviolet photoelectron studies of the ground-state electronic structure and gas-phase tautomerism of hypoxanthine and guanine
journal, May 1980

  • Lin, J.; Yu, C.; Peng, S.
  • The Journal of Physical Chemistry, Vol. 84, Issue 9
  • DOI: 10.1021/j100446a015

Quasiparticle Self-Consistent G W Theory
journal, June 2006

Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on CH2, SiH2, and twisted ethylene
journal, June 1999

  • Pittner, Jiřı́; Nachtigall, Petr; Čársky, Petr
  • The Journal of Chemical Physics, Vol. 110, Issue 21
  • DOI: 10.1063/1.478961

Frequency dependent polarizabilities in a multiconfigurational time dependent Hartree-Fock approximation
journal, October 1980

Molecular and Morphological Influences on the Open Circuit Voltages of Organic Photovoltaic Devices
journal, July 2009

  • Perez, M. Dolores; Borek, Carsten; Forrest, Stephen R.
  • Journal of the American Chemical Society, Vol. 131, Issue 26
  • DOI: 10.1021/ja9007722

A consistent third-order propagator method for electronic excitation
journal, December 1999

  • Trofimov, A. B.; Stelter, G.; Schirmer, J.
  • The Journal of Chemical Physics, Vol. 111, Issue 22
  • DOI: 10.1063/1.480352

Ionization potentials and electron-donor ability of nucleic acid babes and their analogues
journal, November 1976

Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties
journal, January 1988

  • Sadlej, Andrzej J.
  • Collection of Czechoslovak Chemical Communications, Vol. 53, Issue 9
  • DOI: 10.1135/cccc19881995

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory
journal, June 2014

  • Phillips, Jordan J.; Zgid, Dominika
  • The Journal of Chemical Physics, Vol. 140, Issue 24
  • DOI: 10.1063/1.4884951

Communication: Towards ab initio self-energy embedding theory in quantum chemistry
journal, December 2015

  • Lan, Tran Nguyen; Kananenka, Alexei A.; Zgid, Dominika
  • The Journal of Chemical Physics, Vol. 143, Issue 24
  • DOI: 10.1063/1.4938562

Ab initio electron propagator methods: Applications to nucleic acids fragments and metallophthalocyanines
journal, August 2010

  • Zakrzewski, Viatcheslav G.; Dolgounitcheva, Olga; Zakjevskii, Alexander V.
  • International Journal of Quantum Chemistry, Vol. 110, Issue 15
  • DOI: 10.1002/qua.22836

Cumulant expansion of the retarded one-electron Green function
journal, August 2014

Equation of motion coupled cluster method for electron attachment
journal, March 1995

  • Nooijen, Marcel; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 102, Issue 9
  • DOI: 10.1063/1.468592

Correlations in nuclei. Self-consistent treatment and the BAGEL approach
journal, June 1993

Electronic Structure and Spectroscopy of Nucleic Acid Bases: Ionization Energies, Ionization-Induced Structural Changes, and Photoelectron Spectra
journal, November 2010

  • Bravaya, Ksenia B.; Kostko, Oleg; Dolgikh, Stanislav
  • The Journal of Physical Chemistry A, Vol. 114, Issue 46
  • DOI: 10.1021/jp1063726

Beyond the random-phase approximation: A new approximation scheme for the polarization propagator
journal, November 1982

Electronic Energy Levels of Small Polyatomic Transient Molecules
journal, April 1988

  • Jacox, M. E.
  • Journal of Physical and Chemical Reference Data, Vol. 17, Issue 2
  • DOI: 10.1063/1.555822

General-Order Many-Body Green’s Function Method
journal, March 2015

  • Hirata, So; Hermes, Matthew R.; Simons, Jack
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 4
  • DOI: 10.1021/acs.jctc.5b00005

Ionization potentials and donor properties of nucleic acid bases and related compounds
journal, July 1975

Theoretical approaches to x-ray absorption fine structure
journal, July 2000

A method for molecular ionization potentials
journal, December 1980

Photoelectron properties of DNA and RNA bases from many-body perturbation theory
journal, August 2011

The full CCSDT model for molecular electronic structure
journal, June 1987

  • Noga, Jozef; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 86, Issue 12
  • DOI: 10.1063/1.452353

Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 8 6 , 7041 (1987)]
journal, September 1988

  • Noga, J.; Bartlett, R. J.
  • The Journal of Chemical Physics, Vol. 89, Issue 5
  • DOI: 10.1063/1.455742

The GW -Method for Quantum Chemistry Applications: Theory and Implementation
journal, December 2012

  • van Setten, M. J.; Weigend, F.; Evers, F.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300648t

Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations
journal, December 2015

  • Bhaskaran-Nair, Kiran; Valiev, Marat; Deng, S. H. M.
  • The Journal of Chemical Physics, Vol. 143, Issue 22
  • DOI: 10.1063/1.4936252

Block Lanczos and many‐body theory: Application to the one‐particle Green’s function
journal, May 1996

  • Weikert, H. ‐G.; Meyer, H. ‐D.; Cederbaum, L. S.
  • The Journal of Chemical Physics, Vol. 104, Issue 18
  • DOI: 10.1063/1.471429

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods
journal, January 2016

  • Dolgounitcheva, O.; Díaz-Tinoco, Manuel; Zakrzewski, V. G.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 2
  • DOI: 10.1021/acs.jctc.5b00872

Photoelectron spectra of polynuclear aromatics. III. The effect of nonplanarity in sterically overcrowded aromatic hydrocarbons
journal, June 1974

  • Boschi, R.; Clar, E.; Schmidt, W.
  • The Journal of Chemical Physics, Vol. 60, Issue 11
  • DOI: 10.1063/1.1680919

Ionization potentials of the tetraphosphorus molecule
journal, January 1972

  • Brundle, C. R.; Kuebler, N. A.; Robin, M. B.
  • Inorganic Chemistry, Vol. 11, Issue 1
  • DOI: 10.1021/ic50107a005

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C 60 and C 70
journal, August 2014

  • Bhaskaran-Nair, Kiran; Kowalski, Karol; Moreno, Juana
  • The Journal of Chemical Physics, Vol. 141, Issue 7
  • DOI: 10.1063/1.4891934

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
journal, January 1980

  • Binkley, J. Stephen; Pople, John A.; Hehre, Warren J.
  • Journal of the American Chemical Society, Vol. 102, Issue 3
  • DOI: 10.1021/ja00523a008

Conjugated Polymer-Based Organic Solar Cells
journal, April 2007

  • Günes, Serap; Neugebauer, Helmut; Sariciftci, Niyazi Serdar
  • Chemical Reviews, Vol. 107, Issue 4, p. 1324-1338
  • DOI: 10.1021/cr050149z

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems
journal, March 2013

  • Bhaskaran-Nair, Kiran; Ma, Wenjing; Krishnamoorthy, Sriram
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 4
  • DOI: 10.1021/ct301130u

All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO
journal, September 2004

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

Coupled-cluster theory in quantum chemistry
journal, February 2007

Optimal representation of the polarization propagator for large-scale G W calculations
journal, May 2009

UV photoelectron studies of biological pyrimidines: the valence electronic structure of methyl substituted uracils
journal, July 1976

Fullerene Dimers (C 60 /C 70 ) for Energy Harvesting
journal, November 2009

  • Delgado, Juan L.; Espíldora, Eva; Liedtke, Moritz
  • Chemistry - A European Journal, Vol. 15, Issue 48
  • DOI: 10.1002/chem.200902039

Can We Tune the Band Offset at Semiconductor Heterojunctions?
book, January 1989

Bound states of a many-particle system
journal, June 1958

Coupled cluster approach to the single-particle Green's function
journal, March 1992

  • Nooijen, Marcel; Snijders, Jaap G.
  • International Journal of Quantum Chemistry, Vol. 44, Issue S26
  • DOI: 10.1002/qua.560440808

Electron Affinities of 1,1-Diaryl-2,3,4,5-tetraphenylsiloles:  Direct Measurements and Comparison with Experimental and Theoretical Estimates
journal, June 2005

  • Zhan, Xiaowei; Risko, Chad; Amy, Fabrice
  • Journal of the American Chemical Society, Vol. 127, Issue 25
  • DOI: 10.1021/ja051139i

Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure
journal, September 1998

Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations
journal, July 1995

  • Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 103, Issue 3
  • DOI: 10.1063/1.469817

A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications
journal, April 1999

  • Mahapatra, Uttam Sinha; Datta, Barnali; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478523

Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references
journal, August 2011

  • Kuś, Tomasz; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 135, Issue 8
  • DOI: 10.1063/1.3626149

Electron doping evolution of the anisotropic spin excitations in BaFe 2 − x Ni x As 2
journal, July 2012

Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes
journal, July 2012

Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes
journal, November 2015

On the accuracy of ionization potentials calculated by Green’s functions
journal, January 1999

  • von Niessen, W.
  • The Journal of Chemical Physics, Vol. 67, Issue 9
  • DOI: 10.1063/1.435389

Synthesis, Ionisation Potentials and Electron Affinities of Hexaazatrinaphthylene Derivatives
journal, April 2007

  • Barlow, Stephen; Zhang, Qing; Kaafarani, Bilal R.
  • Chemistry - A European Journal, Vol. 13, Issue 12
  • DOI: 10.1002/chem.200601298

Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers
journal, May 2013

  • Musiał, Monika; Kowalska-Szojda, Katarzyna; Lyakh, Dmitry I.
  • The Journal of Chemical Physics, Vol. 138, Issue 19
  • DOI: 10.1063/1.4804164

Coupled cluster Green's function method: Working equations and applications
journal, October 1993

  • Nooijen, Marcel; Snijders, Jaap G.
  • International Journal of Quantum Chemistry, Vol. 48, Issue 1
  • DOI: 10.1002/qua.560480103

A Refined Potential Energy Surface for the Electronic Ground State of the Water Molecule
journal, December 1994

  • Jensen, P.; Tashkun, S. A.; Tyuterev, V. G.
  • Journal of Molecular Spectroscopy, Vol. 168, Issue 2
  • DOI: 10.1006/jmsp.1994.1277

Computational methods for the one-particle green's function
journal, April 1984

Multireference Fock space coupled cluster method in the effective and intermediate Hamiltonian formulation for the (2,0) sector
journal, April 2012

  • Musiał, Monika
  • The Journal of Chemical Physics, Vol. 136, Issue 13
  • DOI: 10.1063/1.3700438

Physics of Semiconductor Devices
book, January 2007

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
journal, January 1975

First-principles GW calculations for DNA and RNA nucleobases
journal, March 2011

Ionization energies of anthracene, phenanthrene, and naphthacene
journal, November 1996

  • Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J. V.
  • The Journal of Chemical Physics, Vol. 105, Issue 19
  • DOI: 10.1063/1.472654

A coupled‐cluster based effective Hamiltonian method for dynamic electric polarizabilities
journal, October 1993

  • Stanton, John F.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 99, Issue 7
  • DOI: 10.1063/1.466019

The Bagel approach in the nuclear shell model
journal, June 1988

Electron propagator theory: an approach to prediction and interpretation in quantum chemistry: Electron propagator theory
journal, September 2012

  • Ortiz, Joseph Vincent
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 2
  • DOI: 10.1002/wcms.1116

Semiconductor Surfaces and Interfaces
book, January 1995

A state-specific multi-reference coupled cluster formalism with molecular applications
journal, May 1998

Conjugated Polymer-Based Organic Solar Cells
journal, July 2007

  • Guenes, Serap; Neugebauer, Helmut; Sariciftci, Niyazi Serdar
  • ChemInform, Vol. 38, Issue 31
  • DOI: 10.1002/chin.200731220

Semiconductor Surfaces and Interfaces
journal, August 1994

  • Mönch, Winfried; Dinardo, N. John
  • Physics Today, Vol. 47, Issue 8
  • DOI: 10.1063/1.2808614

Semiconductor surfaces and interfaces
journal, January 1984

Physics of Semiconductor Devices
journal, June 1970

  • Sze, S. M.; Mattis, Daniel C.
  • Physics Today, Vol. 23, Issue 6
  • DOI: 10.1063/1.3022205

Physics of Semiconductor Devices
book, January 2015

First-principles GW calculations for DNA and RNA nucleobases
text, January 2011

Photoelectron properties of DNA and RNA bases from many-body perturbation theory
text, January 2011

All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
text, January 2003

Quasiparticle Self-Consistent GW Theory
text, January 2005

    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions
    journal, November 2017

    • Hoy, Erik P.; Mazziotti, David A.; Seideman, Tamar
    • The Journal of Chemical Physics, Vol. 147, Issue 18
    • DOI: 10.1063/1.4986804

    One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms
    journal, July 2017

    • Hirata, So; Doran, Alexander E.; Knowles, Peter J.
    • The Journal of Chemical Physics, Vol. 147, Issue 4
    • DOI: 10.1063/1.4994837

    Comparison of Green’s functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)
    journal, June 2018

    • Kosugi, Taichi; Nishi, Hirofumi; Furukawa, Yoritaka
    • The Journal of Chemical Physics, Vol. 148, Issue 22
    • DOI: 10.1063/1.5029535

    Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations
    journal, July 2018

    • Nishi, Hirofumi; Kosugi, Taichi; Furukawa, Yoritaka
    • The Journal of Chemical Physics, Vol. 149, Issue 3
    • DOI: 10.1063/1.5029536

    Band structures in coupled-cluster singles-and-doubles Green’s function (GFCCSD)
    journal, May 2018

    • Furukawa, Yoritaka; Kosugi, Taichi; Nishi, Hirofumi
    • The Journal of Chemical Physics, Vol. 148, Issue 20
    • DOI: 10.1063/1.5029537

    Green’s function coupled cluster formulations utilizing extended inner excitations
    journal, December 2018

    • Peng, Bo; Kowalski, Karol
    • The Journal of Chemical Physics, Vol. 149, Issue 21
    • DOI: 10.1063/1.5046529

    Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation
    journal, November 2018

    • Sokolov, Alexander Yu.
    • The Journal of Chemical Physics, Vol. 149, Issue 20
    • DOI: 10.1063/1.5055380

    Wannier interpolation of one-particle Green’s functions from coupled-cluster singles and doubles (CCSD)
    journal, March 2019

    • Kosugi, Taichi; Matsushita, Yu-ichiro
    • The Journal of Chemical Physics, Vol. 150, Issue 11
    • DOI: 10.1063/1.5079474

    Explicitly correlated renormalized second-order Green’s function for accurate ionization potentials of closed-shell molecules
    journal, June 2019

    • Teke, Nakul K.; Pavošević, Fabijan; Peng, Chong
    • The Journal of Chemical Physics, Vol. 150, Issue 21
    • DOI: 10.1063/1.5090983

    Properties of advanced coupled-cluster Green's function
    journal, July 2017

    Construction of Green's functions on a quantum computer: Quasiparticle spectra of molecules
    journal, January 2020

    Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green’s function implementation
    journal, December 2019

    • Banerjee, Samragni; Sokolov, Alexander Yu.
    • The Journal of Chemical Physics, Vol. 151, Issue 22
    • DOI: 10.1063/1.5131771

    Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD)
    text, January 2018

      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: