Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation
Published 2018 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 149, Issue 20, Pages 204113
Publisher
AIP Publishing
Online
2018-12-01
DOI
10.1063/1.5055380
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications
- (2018) Junzi Liu et al. JOURNAL OF CHEMICAL PHYSICS
- On the Relation Between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation
- (2018) Malte F. Lange et al. Journal of Chemical Theory and Computation
- Communication: Random-phase approximation excitation energies from approximate equation-of-motion coupled-cluster doubles
- (2018) Timothy C. Berkelbach JOURNAL OF CHEMICAL PHYSICS
- Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes
- (2017) Alexander Yu. Sokolov et al. JOURNAL OF CHEMICAL PHYSICS
- Excited states using semistochastic heat-bath configuration interaction
- (2017) Adam A. Holmes et al. JOURNAL OF CHEMICAL PHYSICS
- The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections
- (2017) Daniel Lefrancois et al. Journal of Chemical Theory and Computation
- Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
- (2017) Leon Freitag et al. Journal of Chemical Theory and Computation
- Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
- (2017) Sandeep Sharma et al. Journal of Chemical Theory and Computation
- Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States
- (2017) Takeshi Yanai et al. Journal of Chemical Theory and Computation
- Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
- (2017) Sandeep Sharma et al. Journal of Chemical Theory and Computation
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Py SCF: the Python-based simulations of chemistry framework
- (2017) Qiming Sun et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- A time-dependent formulation of multi-reference perturbation theory
- (2016) Alexander Yu. Sokolov et al. JOURNAL OF CHEMICAL PHYSICS
- Internally contracted multireference coupled-cluster theory in a multistate framework
- (2016) Yuri Alexandre Aoto et al. JOURNAL OF CHEMICAL PHYSICS
- Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators
- (2016) Chenyang Li et al. JOURNAL OF CHEMICAL PHYSICS
- Coupled cluster Green function: Model involving single and double excitations
- (2016) Kiran Bhaskaran-Nair et al. JOURNAL OF CHEMICAL PHYSICS
- N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)
- (2016) Sheng Guo et al. Journal of Chemical Theory and Computation
- Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
- (2016) Adam A. Holmes et al. Journal of Chemical Theory and Computation
- Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz
- (2015) Daniel Lefrancois et al. JOURNAL OF CHEMICAL PHYSICS
- Application of multireference equation of motion coupled-cluster theory to transition metal complexes and an orbital selection scheme for the efficient calculation of excitation energies
- (2015) Lee M. J. Huntington et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
- (2015) Matthew K. MacLeod et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis
- (2015) Chenyang Li et al. Journal of Chemical Theory and Computation
- CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
- (2014) Sebastian Wouters et al. COMPUTER PHYSICS COMMUNICATIONS
- The relativistic polarization propagator for the calculation of electronic excitations in heavy systems
- (2014) Markus Pernpointner JOURNAL OF CHEMICAL PHYSICS
- Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states
- (2014) Naoki Nakatani et al. JOURNAL OF CHEMICAL PHYSICS
- Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group
- (2014) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure
- (2014) Marcel Nooijen et al. JOURNAL OF CHEMICAL PHYSICS
- Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians
- (2014) K. Kowalski et al. JOURNAL OF CHEMICAL PHYSICS
- Excited states with internally contracted multireference coupled-cluster linear response theory
- (2014) Pradipta Kumar Samanta et al. JOURNAL OF CHEMICAL PHYSICS
- The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
- (2014) Andreas Dreuw et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies
- (2012) Thomas-C. Jagau et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference equation-of-motion coupled cluster theory
- (2012) Dipayan Datta et al. JOURNAL OF CHEMICAL PHYSICS
- Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: Theory and test calculations of second order approximation
- (2012) Zhenhua Chen et al. JOURNAL OF CHEMICAL PHYSICS
- Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: Two-photon absorption spectra
- (2012) S. Knippenberg et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory
- (2012) Matthias Hanauer et al. JOURNAL OF CHEMICAL PHYSICS
- Application of Hermitian time-dependent coupled-cluster responseAnsätzeof second order to excitation energies and frequency-dependent dipole polarizabilities
- (2012) Gero Wälz et al. PHYSICAL REVIEW A
- The Density Matrix Renormalization Group in Quantum Chemistry
- (2011) Garnet Kin-Lic Chan et al. Annual Review of Physical Chemistry
- Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly
- (2011) Matthias Hanauer et al. JOURNAL OF CHEMICAL PHYSICS
- An orbital-invariant internally contracted multireference coupled cluster approach
- (2011) Francesco A. Evangelista et al. JOURNAL OF CHEMICAL PHYSICS
- Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
- (2011) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
- (2011) Alexander A. Granovsky JOURNAL OF CHEMICAL PHYSICS
- Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory
- (2011) Daniel Kats et al. PHYSICAL REVIEW A
- Some properties of inner projections
- (2010) Per-Olov Löwdin INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- XCC2—a new coupled cluster model for the second-order polarization propagator
- (2010) Tatiana Korona PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules
- (2009) Jan Hendrik Starcke et al. JOURNAL OF CHEMICAL PHYSICS
- Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
- (2008) Anna I. Krylov Annual Review of Physical Chemistry
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started