Algebraic diagrammatic construction schemes employing the intermediate state formalism: Theory, capabilities, and interpretation
A Dreuw, A Papapostolou… - The Journal of Physical …, 2023 - ACS Publications
Algebraic diagrammatic construction (ADC) schemes represent a family of ab initio methods
for the calculation of excited electronic states and electron-detached and-attached states. All …
for the calculation of excited electronic states and electron-detached and-attached states. All …
Use of cluster expansion methods in the open-shell correlation problem
Publisher Summary This chapter discusses the developments of the open-shell many-body
cluster expansion theories. Interpretation of most of the spectroscopic and dynamical …
cluster expansion theories. Interpretation of most of the spectroscopic and dynamical …
A critical assessment of coupled cluster method in quantum chemistry
J Paldus, X Li - Advances in Chemical Physics, 1999 - books.google.com
Abstract I. Introduction A. Historical Outline B. Scope of the Review II. Methodology A. Basic
Notation: Second vs. First Quantization B. Many-Body Perturbation Theory (MBPT): Origins …
Notation: Second vs. First Quantization B. Many-Body Perturbation Theory (MBPT): Origins …
Quantum simulation of molecular response properties in the NISQ Era
Accurate modeling of the response of molecular systems to an external electromagnetic field
is challenging on classical computers, especially in the regime of strong electronic …
is challenging on classical computers, especially in the regime of strong electronic …
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
Near-term quantum computers are expected to facilitate material and chemical research
through accurate molecular simulations. Several developments have already shown that …
through accurate molecular simulations. Several developments have already shown that …
New perspectives on unitary coupled‐cluster theory
AG Taube, RJ Bartlett - International journal of quantum …, 2006 - Wiley Online Library
The advantages and possibilities of a unitary coupled‐cluster (CC) theory are examined. It is
shown that using a unitary parameterization of the wave function guarantees agreement …
shown that using a unitary parameterization of the wave function guarantees agreement …
Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism
We describe the relationship between the GW approximation and various equation-of-
motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G …
motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G …
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing
Determining the properties of molecules and materials is one of the premier applications of
quantum computing. A major question in the field is how to use imperfect near-term quantum …
quantum computing. A major question in the field is how to use imperfect near-term quantum …
Electron-affinity time-dependent density functional theory: Formalism and applications to core-excited states
The lack of particle–hole attraction and orbital relaxation within time-dependent density
functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray …
functional theory (TDDFT) lead to extreme errors in the prediction of K-edge X-ray …
Algebraic propagator approaches and intermediate-state representations. I. The biorthogonal and unitary coupled-cluster methods
F Mertins, J Schirmer - Physical Review A, 1996 - APS
As a general common concept, underlying diverse methods used to compute generalized
electronic excitations in atoms and molecules, intermediate-state representations (ISR's) …
electronic excitations in atoms and molecules, intermediate-state representations (ISR's) …