The ab-initio density matrix renormalization group in practice.

No abstract is available for this paper.

• Publication year

  2015

• Venue

  Journal of Chemical Physics

• Publication date

  2015-01-21

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1063/1.4905329PMID 25612684
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Projector quantum Monte Carlo with matrix product states

  2014cited by this paper
• Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics.

  2014cited by this paper
• Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer.

  2014cited by this paper
• Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

  2014cited by this paper
• Quantum entanglement in carbon-carbon, carbon-phosphorus and silicon-silicon bonds.

  2014cited by this paper
• DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)

  2014cited by this paper
• Investigation of metal-insulator like transition through the ab initio density matrix renormalization group approach

  2014cited by this paper
• Multireference electron correlation methods with density matrix renormalisation group reference functions

  2014cited by this paper
• Efficient tree tensor network states (TTNS) for quantum chemistry: generalizations of the density matrix renormalization group algorithm.

  2013cited by this paper
• Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.

  2013cited by this paper
• Tensor Product Approximation (DMRG) and Coupled Cluster method in Quantum Chemistry

  2013cited by this paper
• Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.

  2013cited by this paper
• Linear response theory for the density matrix renormalization group: efficient algorithms for strongly correlated excited states.

  2013cited by this paper
• Orbital Entanglement in Bond-Formation Processes.

  2013cited by this paper
• Spin states of (bio)inorganic systems: Successes and pitfalls

  2013cited by this paper
• Communication: four-component density matrix renormalization group.

  2013cited by this paper
• Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO.

  2013cited by this paper
• Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran.

  2013cited by this paper
• CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

  2013cited by this paper
• More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory.

  2013cited by this paper
• Spin-adapted density matrix renormalization group algorithms for quantum chemistry.

  2012cited by this paper
• Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations.

  2012cited by this paper
• Entanglement Measures for Single- and Multireference Correlation Effects.

  2012cited by this paper
• Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment.

  2012cited by this paper
• The ORCA program system

  2012cited by this paper
• Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question.

  2012cited by this paper
• Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems.

  2011cited by this paper
• Multireference and multiconfiguration ab initio methods in heme-related systems: what have we learned so far?

  2011cited by this paper
• Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

  2011cited by this paper
• Construction of CASCI-type wave functions for very large active spaces.

  2011cited by this paper
• Breaking the carbon dimer: the challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods.

  2011cited by this paper
• Studying Two Dimensional Systems With the Density Matrix Renormalization Group

  2011cited by this paper
• The density matrix renormalization group in quantum chemistry.

  2011cited by this paper
• Analytic Time Evolution, Random Phase Approximation, and Green Functions for Matrix Product States

  2011cited by this paper
• The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

  2010cited by this paper
• Strongly contracted canonical transformation theory.

  2010cited by this paper
• Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

  2010cited by this paper
• Optimizing Hartree-Fock orbitals by the density-matrix renormalization group

  2010cited by this paper
• The density-matrix renormalization group in the age of matrix product states

  2010cited by this paper
• Quantum-information analysis of electronic states of different molecular structures

  2010cited by this paper
• High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds.

  2009cited by this paper
• Chapter 7 The Density Matrix Renormalization Group in Quantum Chemistry

  2009cited by this paper
• Analytic response theory for the density matrix renormalization group.

  2009cited by this paper
• On the spin and symmetry adaptation of the density matrix renormalization group method.

  2008cited by this paper
• The density matrix renormalization group self-consistent field method: orbital optimization with the density matrix renormalization group method in the active space.

  2008cited by this paper
• Not innocent: verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole.

  2008cited by this paper
• Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters.

  2008cited by this paper
• Density matrix renormalisation group Lagrangians.

  2008cited by this paper
• Obtaining the two-body density matrix in the density matrix renormalization group method.

  2008cited by this paper
• Laplacian Eigenvectors of Graphs

  2007cited by this paper
• The radical character of the acenes: a density matrix renormalization group study.

  2007cited by this paper
• Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.

  2007cited by this paper
• Decomposition of density matrix renormalization group states into a Slater determinant basis.

  2007cited by this paper
• Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group.

  2006cited by this paper
• Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods.

  2006cited by this paper
• Construction of environment states in quantum-chemical density-matrix renormalization group calculations.

  2006cited by this paper
• Electronic ground states of iron porphyrin and of the first species in the catalytic reaction cycle of cytochrome P450s.

  2005cited by this paper
• Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn.

  2005cited by this paper
• Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings.

  2005cited by this paper
• Density matrix renormalization group algorithms with a single center site

  2005cited by this paper
• Measuring orbital interaction using quantum information theory

  2005cited by this paper
• An algorithm for large scale density matrix renormalization group calculations.

  2004cited by this paper
• Theoretical Study of the Low Lying Electronic States of oxoX(salen) (X = Mn, Mn-, Fe, and Cr-) Complexes

  2004cited by this paper
• State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve.

  2004cited by this paper
• The Ground State Potential for the Chromium Dimer Revisited

  2003cited by this paper
• Optimizing the density-matrix renormalization group method using quantum information entropy

  2003cited by this paper
• Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. II. Application to oxoMn(salen) and N2O4

  2003cited by this paper
• Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrödinger equation for water

  2003cited by this paper
• Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group

  2002cited by this paper
• On the Distribution of Eigenvalues of Grand Canonical Density Matrices

  2002cited by this paper
• Controlling the accuracy of the density-matrix renormalization-group method: The dynamical block state selection approach

  2002cited by this paper
• Quantum chemistry using the density matrix renormalization group

  2001cited by this paper
• (Salen)Mn(III)-catalyzed epoxidation reaction as a multichannel process with different spin states. Electronic tuning of asymmetric catalysis: a theoretical study.

  2001cited by this paper
• Ab initio quantum chemistry using the density matrix renormalization group

  1998cited by this paper
• 6-31G * basis set for atoms K through Zn

  1998cited by this paper
• The density matrix renormalization group method. Application to the PPP model of a cyclic polyene chain.

  1998cited by this paper
• COMPARISON OF DENSITY MATRIX RENORMALIZATION GROUP CALCULATIONS WITH ELECTRON-HOLE MODELS OF EXCITON BINDING IN CONJUGATED POLYMERS

  1998cited by this paper
• Equivalence of the variational matrix product method and the density matrix renormalization group applied to spin chains

  1997cited by this paper
• Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated polymers

  1997cited by this paper
• CLASS OF ANSATZ WAVE FUNCTIONS FOR ONE-DIMENSIONAL SPIN SYSTEMS AND THEIR RELATION TO THE DENSITY MATRIX RENORMALIZATION GROUP

  1996cited by this paper
• Accuracy of the density-matrix renormalization-group method.

  1996cited by this paper
• Density-matrix renormalization-group method in momentum space.

  1996cited by this paper
• Product Wave Function Renormalization Group

  1995cited by this paper
• Density-matrix algorithms for quantum renormalization groups.

  1993cited by this paper
• Density matrix formulation for quantum renormalization groups.

  1992cited by this paper
• Optimal linear labelings and eigenvalues of graphs

  1992cited by this paper
• Fully optimized contracted Gaussian basis sets for atoms Li to Kr

  1992cited by this paper
• Highly enantioselective epoxidation catalysts derived from 1,2-diaminocyclohexane

  1991cited by this paper
• Enantioselective Epoxidation of Unfunctionalized Olefins Catalyzed by (salen)Manganese Complexes

  1990cited by this paper
• Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

  1989cited by this paper
• A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions

  1989cited by this paper
• Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

  1982cited by this paper
• The renormalization group: Critical phenomena and the Kondo problem

  1975cited by this paper
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

  1975cited by this paper
• Eigenvectors of acyclic matrices

  1975cited by this paper
• Algebraic connectivity of graphs

  1973cited by this paper
• Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals

  1969cited by this paper

• OptOrbFCI-CD: Combining optimal orbital selection and Cholesky decomposition for accurate and efficient full configuration interaction

  2026cites this paper
• Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional

  2026cites this paper
• A Deterministic Framework for Neural Network Quantum States in Quantum Chemistry

  2026cites this paper
• Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom Alloys.

  2026cites this paper
• Using Near-Flat-Band Electrons for Read-Out of Molecular Spin Qubit Entangled States.

  2026influential citation
• Magnetic electron-hole asymmetry in cuprates: a computational revisit

  2025cites this paper
• Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects.

  2025cites this paper
• The phase-space way to electronic structure theory and subsequently chemical dynamics

  2025cites this paper
• Hierarchical Equations of Motion in Matrix Product States: Formalism and Applications for Charge Transport.

  2025cites this paper
• QuEmb: A Toolbox for Bootstrap Embedding Calculations of Molecular and Periodic Systems.

  2025cites this paper
• Theoretical evidence for facile N₂ cleavage by the diatomic transition metal carbide: HfC+

  2025cites this paper
• Magnetic superexchange couplings in doubly bis(2-pyridyl)pyrazolato-bridged dinuclear copper(ii) complexes

  2025cites this paper
• Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning

  2025cites this paper
• Generalized Valence Bond-Based Block-Correlated Coupled Cluster Theory with up to Five-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems.

  2025cites this paper
• The Embedded Density Matrix Renormalization Group: Size-Extensive and Quasi-Exact for Nonlinear Quantum Chemistry.

  2025cites this paper
• Projection-Based DMRG-in-DFT Embedding Corrected by Nonadditive Exchange-Correlation.

  2025cites this paper
• MetaWave: A Platform for Unified Implementation of Nonrelativistic and Relativistic Wave Functions.

  2025cites this paper
• Driven Similarity Renormalization Group with a Large Active Space: Applications to Oligoacenes, Zeaxanthin, and Chromium Dimer.

  2025cites this paper
• Quantum Chemistry Density Matrix Renormalization Group in the Discrete Variable Representation.

  2025cites this paper
• Hybrid Tensor Network and Neural Network Quantum States for Quantum Chemistry.

  2025cites this paper
• An Efficient and Robust Implementation of CASSCF Linear Response Theory.

  2025cites this paper
• Nonunitary Variational Quantum Eigensolver with the Localized Active Space Method and Cost Mitigation.

  2025cites this paper
• Wavefunction Optimization at the Complete Basis Set Limit with Multiwavelets and DMRG

  2025cites this paper
• Assessing the Reliability of Truncated Coupled Cluster Wave Function: Estimating the Distance from the Exact Solution

  2025cites this paper
• Self-Consistency Error Correction for Accurate Machine Learning Potentials from Variational Monte Carlo.

  2025cites this paper
• QCMaquis 4.0: Multipurpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group

  2025cites this paper
• Fragmentation-Based Linear-Scaling Method for Strongly Correlated Systems: Divide-and-Conquer Hartree–Fock–Bogoliubov Method, Its Energy Gradient, and Applications to Graphene Nano-Ribbon Systems

  2025cites this paper
• Accurate Simulation of the Hubbard Model with Finite Fermionic Projected Entangled Pair States.

  2025cites this paper
• Everything is a Mean Field: Exact Description of Electronic Structure with Antisymmetric Products of Quasiparticles

  2025cites this paper
• NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6–10 Complexes

  2025cites this paper
• A Scalable Diagonalization Framework for Tensor-Product Bitstring Selected Configuration Interaction

  2025cites this paper
• Computing Exchange Coupling Constants in Transition Metal Complexes with Tensor Product Selected Configuration Interaction.

  2025cites this paper
• High-Spin Manganese(V) in an Active Center Analogue of the Oxygen-Evolving Complex.

  2025cites this paper
• Ab Initio Valence Bond Theory for Strongly Correlated Systems.

  2025cites this paper
• Physics and Chemistry of Two-Dimensional Triangulene-Based Lattices

  2024cites this paper
• Enhanced Krylov Methods for Molecular Hamiltonians: Reduced Memory Cost and Complexity Scaling via Tensor Hypercontraction

  2024cites this paper
• Parallel Multicoordinate Descent Methods for Full Configuration Interaction.

  2024cites this paper
• MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces.

  2024cites this paper
• Configuration Weights in Coupled-Cluster Theory

  2024cites this paper
• Block-Correlated Coupled Cluster Theory Based on the Generalized Valence Bond Reference for Singlet-Triplet Energy Gaps of Strongly Correlated Systems.

  2024cites this paper
• Extending the limit of LR-TDDFT on two different approaches: Numerical algorithms and new Sunway heterogeneous supercomputer

  2024cites this paper
• Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase.

  2024cites this paper
• Complete Active Space Iterative Coupled Cluster Theory

  2024cites this paper
• Low-symmetry vacancy-related spin qubit in hexagonal boron nitride

  2024cites this paper
• Simulating Real-Time Molecular Electron Dynamics Efficiently Using the Time-Dependent Density Matrix Renormalization Group

  2024cites this paper
• TD-DMRG Study of Exciton Dynamics with both Thermal and Static Disorders for Fenna-Matthews-Olson Complex.

  2024cites this paper
• Rapid Initial-State Preparation for the Quantum Simulation of Strongly Correlated Molecules

  2024cites this paper
• Bound-state stability of Coulomb three-body systems using numerical tensor methods

  2024cites this paper
• A multi-layer multi-configurational time-dependent Hartree approach to lattice models beyond one dimension.

  2024cites this paper
• Polaritonic Chemistry Using the Density Matrix Renormalization Group Method

  2024cites this paper
• DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUF3 Molecules

  2024influential citation
• Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples

  2024cites this paper
• Unbiasing fermionic auxiliary-field quantum Monte Carlo with matrix product state trial wavefunctions

  2024cites this paper
• Chelate Complexes of 3d Transition Metal Ions─A Challenge for Electronic-Structure Methods?

  2024cites this paper
• Improved optimization for the neural-network quantum states and tests on the chromium dimer.

  2024cites this paper
• Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods.

  2024cites this paper
• Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions.

  2024cites this paper
• Feasibility of accelerating homogeneous catalyst discovery with fault-tolerant quantum computers

  2024cites this paper
• Renormalized-Residue-Based Multireference Configuration Interaction Method for Strongly Correlated Systems.

  2024cites this paper
• SCINE-Software for chemical interaction networks.

  2024cites this paper
• Interpolating numerically exact many-body wave functions for accelerated molecular dynamics

  2024influential citation
• Density matrix renormalization group in the discrete variable representation basis

  2024cites this paper
• Orbital entanglement and the double d-shell effect in binary transition metal molecules.

  2024cites this paper
• Block-Correlated Coupled Cluster Theory with up to Four-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems.

  2024cites this paper
• Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI.

  2024cites this paper
• Ground and Excited States from Ensemble Variational Principles

  2024cites this paper
• Restricted Open-Shell Cluster Mean-Field theory for Strongly Correlated Systems

  2024cites this paper
• Simple Fermionic backflow states via a systematically improvable tensor decomposition

  2024cites this paper
• Reducing Entanglement with Physically Inspired Fermion-To-Qubit Mappings

  2023cites this paper
• A tensor network view of multilayer multiconfiguration time-dependent Hartree methods

  2023cites this paper
• Local Oxidation States in {FeNO}6–8 Porphyrins: Insights from DMRG/CASSCF–CASPT2 Calculations

  2023cites this paper
• Sparse Full Configuration Interaction

  2023cites this paper
• Initial State Preparation for Quantum Chemistry on Quantum Computers

  2023cites this paper
• Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond.

  2023cites this paper
• Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride

  2023cites this paper
• Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory.

  2023cites this paper
• Flexible DMRG-Based Framework for Anharmonic Vibrational Calculations

  2023cites this paper
• A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces

  2023cites this paper
• Quantum correlation functions through tensor network path integral.

  2023cites this paper
• Equation-of-Motion Block-Correlated Coupled Cluster Method for Excited Electronic States of Strongly Correlated Systems.

  2023cites this paper
• Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues.

  2023cites this paper
• A distributed multi-GPU ab initio density matrix renormalization group algorithm with applications to the P-cluster of nitrogenase

  2023cites this paper
• More quantum chemistry with fewer qubits

  2023cites this paper
• A parallel, distributed memory implementation of the adaptive sampling configuration interaction method.

  2023cites this paper
• Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules.

  2023cites this paper
• Time-dependent Hartree–Fock–Bogoliubov method for molecular systems: An alternative excited-state methodology including static electron correlation

  2023cites this paper
• Hierarchical Clifford Transformations to Reduce Entanglement in Quantum Chemistry Wave Functions.

  2023cites this paper
• Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations

  2023cites this paper
• Framework for efficient ab initio electronic structure with Gaussian Process States

  2023cites this paper
• Weighted Trace-Penalty Minimization for Full Configuration Interaction

  2023cites this paper
• Magnetic Interactions in a [Co(II)3Er(III)(OR)4] Model Cubane through Forefront Multiconfigurational Methods

  2023cites this paper
• Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters

  2023cites this paper
• Quantum Circuit Matrix Product State Ansatz for Large-Scale Simulations of Molecules.

  2023cites this paper
• The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

  2023cites this paper
• The Chromium Dimer: Closing a Chapter of Quantum Chemistry

  2022cites this paper
• A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio density matrix renormalization group.

  2022cites this paper
• Exploring optimal multimode vibronic pathways in singlet fission of azaborine analogues of perylene

  2022cites this paper
• Interplay between π-Conjugation and Exchange Magnetism in One-Dimensional Porphyrinoid Polymers

  2022cites this paper
• Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification.

  2022cites this paper
• Bonding properties of molecular cerium oxides tuned by the 4f-block from ab initio perspective.

  2022cites this paper