Dynamical Mean-Field Theory for Quantum Chemistry

Abstract

The dynamical mean-field concept of approximating an unsolvable many-body problem in terms of the solution of an auxiliary quantum impurity problem, introduced to study bulk materials with a continuous energy spectrum, is here extended to molecules, i.e., finite systems with a discrete energy spectrum. The application to small clusters of hydrogen atoms yields ground state energies which are competitive with leading quantum chemical approaches at intermediate and large interatomic distances as well as good approximations to the excitation spectrum.

5 pages, 4 figures

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Cited by in corpus (47)

• Density matrix embedding: A strong-coupling quantum embedding theory
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• Efficient description of strongly correlated electrons with mean-field cost
• Projected seniority-two orbital optimization of the Antisymmetric Product of one-reference orbital Geminal
• Strong electronic correlation in the Hydrogen chain: a variational Monte Carlo study
• Linearized Coupled Cluster Correction on the Antisymmetric Product of 1 reference orbital Geminals
• Finite temperature quantum embedding theories for correlated systems
• Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians
• Measuring Multi-Configurational Character by Orbital Entanglement
• Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
• The intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
• Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
• Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation
• Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units
• Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy
• Rigorous wave function embedding with dynamical fluctuations
• Variational Quantum Simulation for Periodic Materials
• Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)${}_2$(NCS)${}_2$
• Initial state preparation for quantum chemistry on quantum computers
• Dynamical Mean Field Theory, Density-Matrix Embedding Theory and Rotationally Invariant Slave Bosons: a Unified Perspective
• Local Hamiltonians for quantitative Green's function embedding methods
• A Projector Quantum Monte Carlo Method for non-linear wavefunctions
• Renormalization of myoglobin-ligand binding energetics by quantum many-body effects
• Measuring Electron Correlation. The Impact of Symmetry and Orbital Transformations
• Energy-weighted density matrix embedding of open correlated chemical fragments
• Second-Order Multi-Reference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated Systems
• Investigating the Collective Nature of Cavity Modified Chemical Kinetics under Vibrational Strong Coupling
• Five years of density matrix embedding theory
• Testing self-energy embedding theory in combination with GW
• Correlation effects in transport properties of interacting nanostructures
• Dynamical Mean-Field Theory for Molecules and Nanostructures
• Evolution of Floquet Topological Quantum States in Driven Semiconductors
• From basic properties to the Mott design of correlated delafossites
• Diatomic molecule as a testbed for combining DMFT with electronic structure methods such as $GW$ and DFT
• Behavior of Floquet Topological Quantum States in Optically Driven Semiconductors
• Dynamical Mean-Field Theory of Strongly Correlated Electron Systems
• Stable bipolarons in open quantum systems
• Nonadiabatic Time-Dependent Spin-Density Functional Theory for strongly correlated systems
• Quantum embedding for molecules using auxiliary particles -- The ghost Gutzwiller Ansatz
• Dynamical Mean Field Theory for Diatomic Molecules and the Exact Double Counting
• Exploring Coupled Cluster Green's function as a method for treating system and environment in Green's function embedding methods
• Quantifying fermionic nonlinearity of quantum circuits
• Pairwise entanglement and the Mott transition for correlated electrons in nanochains
• Quantum Computing in Pharma: A Multilayer Embedding Approach for Near Future Applications
• Comparison of computer-algebra strong-coupling perturbation theory and dynamical mean-field theory for the Mott-Hubbard insulator in high dimensions