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Challenges with relativistic GW calculations in solids and molecules

Journal Article · · Faraday Discussions
DOI:https://doi.org/10.1039/D4FD00043A· OSTI ID:2426704
 [1];  [1];  [2]
  1. Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA
  2. Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA, Department of Physics, University of Michigan, Ann Arbor, Michigan 48109, USA
+ Show Author Affiliations

Accurate electronic-structure calculations for molecules and solids with heavy elements require an interplay of electronic correlations and relativistic effects. However, this tedious task poses problems for the existing quantum chemistry machinery.

Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0022198
OSTI ID:
2426704
Journal Information:
Faraday Discussions, Journal Name: Faraday Discussions Vol. 254; ISSN 1359-6640; ISSN FDISE6
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

References (125)

The Periodic Hartree-Fock Method and Its Implementation in the Crystal Code journal January 2000
An Introduction to Coupled Cluster Theory for Computational Chemists book January 2000
Douglas–Kroll–Hess Theory book November 2014
Anwendung der Elektronenstrahlmikrosonde für das Weitwinkel‐Durchstrahlverfahren journal January 1972
Application of Löwdin's canonical orthogonalization method to the Slater-type orbital configuration-interaction basis set journal January 2015
Generalized relativistic small‐core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications
  • Zaitsevskii, Andréi; Mosyagin, Nikolai S.; Oleynichenko, Alexander V.
  • International Journal of Quantum Chemistry, Vol. 123, Issue 8 https://doi.org/10.1002/qua.27077
journal December 2022
The lattice parameter of highly pure silicon single crystals journal August 1982
Quantum electrodynamical corrections to the fine structure of helium journal January 1974
Integral approximations for LCAO-SCF calculations journal October 1993
Photoelectron spectra and chemical bonding of mercury(II) compounds journal April 1970
The photoelectron spectra of gaseous zinc(II) and cadmium(II) chlorides, bromides, and iodides journal December 1973
Structural Transitions in the Group IV, III-V, and II-VI Semiconductors under Pressure book January 1998
On the importance of local orbitals using second energy derivatives for d and f electrons journal November 2017
Material-Specific Optimization of Gaussian Basis Sets against Plane Wave Data journal August 2021
Correlation-Consistent Gaussian Basis Sets for Solids Made Simple journal February 2022
Two-Component GW Calculations: Cubic Scaling Implementation and Comparison of Vertex-Corrected and Partially Self-Consistent GW Variants journal August 2023
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization journal November 2023
GW 100: Benchmarking G 0 W 0 for Molecular Systems journal November 2015
Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms journal January 2016
Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids journal July 2016
Efficient Temperature-Dependent Green’s Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green’s Functions journal April 2016
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry journal May 2016
Benchmark of GW Approaches for the GW 100 Test Set journal September 2016
Automatic Generation of Auxiliary Basis Sets journal January 2017
Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations journal July 2017
On the Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation journal June 2018
Self-Energy Embedding Theory (SEET) for Periodic Systems journal November 2018
Atomic Mean-Field Approach within Exact Two-Component Theory Based on the Dirac–Coulomb–Breit Hamiltonian journal June 2022
Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials journal August 2022
The Douglas–Kroll–Hess Approach journal June 2011
The GW -Method for Quantum Chemistry Applications: Theory and Implementation journal December 2012
Large Scale GW Calculations journal May 2015
One-Electron Energies from the Two-Component GW Method journal February 2015
Revised Basis Sets for the LANL Effective Core Potentials journal June 2008
Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium journal March 2014
Thermal Expansion of Grey Tin journal November 1954
First-principles treatment of Mott insulators: linearized QSGW+DMFT approach journal July 2016
Elastic Moduli of Silicon vs Hydrostatic Pressure at 25.0°C and − 195.8°C journal July 1964
Lattice Parameters, Thermal Expansion Coefficients, Phase Width, and Perfection of the Structure of GaSb and InSb journal December 1965
Volume Compressibility of BeO and Other II‐VI Compounds journal September 1965
Elastic Moduli of Germanium Versus Hydrostatic Pressure at 25.0°C and −195.8°C journal March 1963
Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation journal April 2005
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional journal November 2005
Quasirelativistic theory equivalent to fully relativistic theory journal December 2005
Quasirelativistic theory. II. Theory at matrix level journal March 2007
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations journal October 2008
Exact two-component Hamiltonians revisited journal July 2009
Exact two-component relativistic theory for nuclear magnetic resonance parameters journal August 2009
Semiconducting and other major properties of gallium arsenide journal October 1982
Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian journal August 2011
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory journal September 2013
Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory journal June 2014
Communication: Towards ab initio self-energy embedding theory in quantum chemistry journal December 2015
Self-consistent second-order Green’s function perturbation theory for periodic systems journal February 2016
Gaussian and plane-wave mixed density fitting for periodic systems journal October 2017
Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals journal January 2018
Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations journal May 2019
Curing basis set overcompleteness with pivoted Cholesky decompositions journal December 2019
Legendre-spectral Dyson equation solver with super-exponential convergence journal April 2020
Recent developments in the P y SCF program package journal July 2020
Fast periodic Gaussian density fitting by range separation journal April 2021
Hybrid gausslet/Gaussian basis sets journal November 2021
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors journal October 2021
Connections between many-body perturbation and coupled-cluster theories journal December 2022
Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism journal March 2023
Nested gausslet basis sets journal December 2023
The Compressibility of Media under Extreme Pressures journal September 1944
The GW method journal March 1998
Finite temperature quantum embedding theories for correlated systems journal February 2017
Ground-State Energy of a Many-Fermion System journal April 1960
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Dirac's Equation and the Spin-Spin Interactions of Two Electrons journal February 1932
Finite Elastic Strain of Cubic Crystals journal June 1947
Accurate reproduction of strongly repulsive interatomic potentials journal March 2020
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations journal August 1985
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators journal June 1986
Sparse sampling approach to efficient ab initio calculations at finite temperature journal January 2020
Finite-temperature density matrix embedding theory journal February 2020
Ab initio self-energy embedding for the photoemission spectra of NiO and MnO journal August 2020
Electron correlations in the cubic paramagnetic perovskite Sr(V,Mn)O3 : Results from fully self-consistent self-energy embedding calculations journal May 2021
Analytical continuation of matrix-valued functions: Carathéodory formalism journal October 2021
Relativistic self-consistent GW : Exact two-component formalism with one-electron approximation for solids journal August 2022
Fully self-consistent finite-temperature GW in Gaussian Bloch orbitals for solids journal December 2022
Raman Scattering in Gray Tin journal February 1971
Temperature effects on the universal equation of state of solids journal February 1987
Separable dual-space Gaussian pseudopotentials journal July 1996
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn journal August 1998
High-pressure phase diagram ofZnSexTe1−xalloys journal January 2005
Self-consistent G W calculations for semiconductors and insulators journal June 2007
Quasiparticle self-consistent G W method: A basis for the independent-particle approximation journal October 2007
Ground-state properties of simple elements from GW calculations journal July 2009
Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method journal March 2010
G W calculations including spin-orbit coupling: Application to Hg chalcogenides journal August 2011
Electronic structure of Pu and Am metals by self-consistent relativistic G W method journal April 2012
Unified description of ground and excited states of finite systems: The self-consistent G W approach journal August 2012
Benchmark of G W methods for azabenzenes journal December 2012
G W calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods journal April 2013
Systematically improvable multiscale solver for correlated electron systems journal March 2015
Fully converged plane-wave-based self-consistent G W calculations of periodic solids journal January 2017
Self-consistent solution of Hedin's equations: Semiconductors and insulators journal May 2017
Testing self-energy embedding theory in combination with GW journal October 2017
Chebyshev polynomial representation of imaginary-time response functions journal August 2018
Beyond the quasiparticle approximation: Fully self-consistent G W calculations journal October 2018
Multisliced gausslet basis sets for electronic structure journal February 2019
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory journal November 2012
Finite-Temperature Magnetism of Transition Metals: An ab initio Dynamical Mean-Field Theory journal July 2001
First-Principles Approach to the Electronic Structure of Strongly Correlated Systems: Combining the G W Approximation and Dynamical Mean-Field Theory journal February 2003
All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO journal September 2004
Quasiparticle Self-Consistent G W Theory journal June 2006
Multitier self-consistent G W + EDMFT journal September 2017
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Electronic structure calculations with dynamical mean-field theory journal August 2006
Coupled-cluster theory in quantum chemistry journal February 2007
Measurements of Lattice Parameters and Half-Widths of the Rocking Curve on GaAs Crystal by the X-Ray Double-Crystal Method Using a Cu Kα Doublet journal March 1988
Relativistic Effects in Chemistry: More Common Than You Thought journal May 2012
Random-Phase Approximation Methods journal May 2017
Fully self-consistent GW calculations for atoms and molecules journal October 2006
Efficient ab initio many-body calculations based on sparse modeling of Matsubara Green's function journal September 2022
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy journal July 2019
Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules journal September 2021
Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials text January 2023
Relativistic fully self-consistent $GW$ for molecules: Total energies and ionization potentials preprint January 2024
Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids preprint January 2024

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