Tensor product methods and entanglement optimization forab initioquantum chemistry
Published 2015 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Tensor product methods and entanglement optimization forab initioquantum chemistry
Authors
Keywords
-
Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 115, Issue 19, Pages 1342-1391
Publisher
Wiley
Online
2015-05-26
DOI
10.1002/qua.24898
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- A practical introduction to tensor networks: Matrix product states and projected entangled pair states
- (2014) Román Orús ANNALS OF PHYSICS
- Determining Factors for the Accuracy of DMRG in Chemistry
- (2014) Sebastian F. Keller et al. CHIMIA
- Everything You Always Wanted to Know About LOCC (But Were Afraid to Ask)
- (2014) Eric Chitambar et al. COMMUNICATIONS IN MATHEMATICAL PHYSICS
- 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 density matrix renormalization group algorithm on kilo-processor architectures: Implementation and trade-offs
- (2014) Csaba Nemes et al. COMPUTER PHYSICS COMMUNICATIONS
- Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
- (2014) Sebastian Wouters et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes
- (2014) Travis V. Harris et al. 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
- Communication: Four-component density matrix renormalization group
- (2014) Stefan Knecht et al. JOURNAL OF CHEMICAL PHYSICS
- Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer
- (2014) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic 2Σ and Vinyl Radicals as Test Cases
- (2014) Tran Nguyen Lan et al. Journal of Chemical Theory and Computation
- Geometry of matrix product states: Metric, parallel transport, and curvature
- (2014) Jutho Haegeman et al. JOURNAL OF MATHEMATICAL PHYSICS
- Radical O–O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory
- (2014) Yuki Kurashige et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Quantum entanglement in carbon–carbon, carbon–phosphorus and silicon–silicon bonds
- (2014) Matthieu Mottet et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Exact NMR simulation of protein-size spin systems using tensor train formalism
- (2014) D. V. Savostyanov et al. PHYSICAL REVIEW B
- Investigation of metal–insulator-like transition through theab initiodensity matrix renormalization group approach
- (2014) E. Fertitta et al. PHYSICAL REVIEW B
- Numerical tensor calculus
- (2014) Wolfgang Hackbusch ACTA NUMERICA
- On the approximation of high-dimensional differential equations in the hierarchical Tucker format
- (2013) Andreas Arnold et al. BIT NUMERICAL MATHEMATICS
- Error estimates for the Coupled Cluster method
- (2013) Thorsten Rohwedder et al. ESAIM-MATHEMATICAL MODELLING AND NUMERICAL ANALYSIS-MODELISATION MATHEMATIQUE ET ANALYSE NUMERIQUE
- Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function
- (2013) Masaaki Saitow et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations
- (2013) Yingjin Ma et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm
- (2013) Naoki Nakatani et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran
- (2013) Fengyi Liu et al. Journal of Chemical Theory and Computation
- Orbital Entanglement in Bond-Formation Processes
- (2013) Katharina Boguslawski et al. Journal of Chemical Theory and Computation
- Approximation rates for the hierarchical tensor format in periodic Sobolev spaces
- (2013) Reinhold Schneider et al. JOURNAL OF COMPLEXITY
- Most Tensor Problems Are NP-Hard
- (2013) Christopher J. Hillar et al. JOURNAL OF THE ACM
- The geometry of algorithms using hierarchical tensors
- (2013) André Uschmajew et al. LINEAR ALGEBRA AND ITS APPLICATIONS
- Multireference electron correlation methods with density matrix renormalisation group reference functions
- (2013) Yuki Kurashige MOLECULAR PHYSICS
- Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
- (2013) Yuki Kurashige et al. Nature Chemistry
- Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO
- (2013) Paweł Tecmer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Excited states in polydiacetylene chains: A density matrix renormalization group study
- (2013) Gergely Barcza et al. PHYSICAL REVIEW B
- Post-matrix product state methods: To tangent space and beyond
- (2013) Jutho Haegeman et al. PHYSICAL REVIEW B
- Area law and real-space renormalization
- (2013) Andrew J. Ferris PHYSICAL REVIEW B
- Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods
- (2013) Sebastian Wouters et al. PHYSICAL REVIEW B
- Real-space parallel density matrix renormalization group
- (2013) E. M. Stoudenmire et al. PHYSICAL REVIEW B
- Entanglement Rates and Area Laws
- (2013) Karel Van Acoleyen et al. PHYSICAL REVIEW LETTERS
- Dynamical Approximation by Hierarchical Tucker and Tensor-Train Tensors
- (2013) Christian Lubich et al. SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS
- On Local Convergence of Alternating Schemes for Optimization of Convex Problems in the Tensor Train Format
- (2013) Thorsten Rohwedder et al. SIAM JOURNAL ON NUMERICAL ANALYSIS
- An Introduction to Hierarchical (H-) Rank and TT-Rank of Tensors with Examples
- (2013) Lars Grasedyck et al. Computational Methods in Applied Mathematics
- Non-abelian symmetries in tensor networks: A quantum symmetry space approach
- (2012) Andreas Weichselbaum ANNALS OF PHYSICS
- Implementation of the SU(2) Hamiltonian symmetry for the DMRG algorithm
- (2012) Gonzalo Alvarez COMPUTER PHYSICS COMMUNICATIONS
- Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations
- (2012) Sebastian Wouters et al. JOURNAL OF CHEMICAL PHYSICS
- Spin-adapted density matrix renormalization group algorithms for quantum chemistry
- (2012) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate ab Initio Spin Densities
- (2012) Katharina Boguslawski et al. Journal of Chemical Theory and Computation
- Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units
- (2012) M. J. Cawkwell et al. Journal of Chemical Theory and Computation
- More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory
- (2012) Wataru Mizukami et al. Journal of Chemical Theory and Computation
- Entanglement Measures for Single- and Multireference Correlation Effects
- (2012) Katharina Boguslawski et al. Journal of Physical Chemistry Letters
- Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition
- (2012) Takeshi Yanai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Matrix product state based algorithm for determining dispersion relations of quantum spin chains with periodic boundary conditions
- (2012) B. Pirvu et al. PHYSICAL REVIEW B
- Dimerized phase in the cross-coupled antiferromagnetic spin ladder
- (2012) G. Barcza et al. PHYSICAL REVIEW B
- Variational matrix product ansatz for dispersion relations
- (2012) Jutho Haegeman et al. PHYSICAL REVIEW B
- Tensor network states and algorithms in the presence of a global SU(2) symmetry
- (2012) Sukhwinder Singh et al. PHYSICAL REVIEW B
- Fast Solution of Parabolic Problems in the Tensor Train/Quantized Tensor Train Format with Initial Application to the Fokker--Planck Equation
- (2012) S. V. Dolgov et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- The Alternating Linear Scheme for Tensor Optimization in the Tensor Train Format
- (2012) Sebastian Holtz et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- Low entanglement wavefunctions
- (2012) Garnet Kin-Lic Chan Wiley Interdisciplinary Reviews-Computational Molecular Science
- The Density Matrix Renormalization Group in Quantum Chemistry
- (2011) Garnet Kin-Lic Chan et al. Annual Review of Physical Chemistry
- On the importance of orbital localization in QC-DMRG calculations
- (2011) Alexander O. Mitrushchenkov et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Tensor decomposition in post-Hartree–Fock methods. I. Two-electron integrals and MP2
- (2011) Udo Benedikt et al. JOURNAL OF CHEMICAL PHYSICS
- Construction of CASCI-type wave functions for very large active spaces
- (2011) Katharina Boguslawski 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
- Tensor Network States and Geometry
- (2011) G. Evenbly et al. JOURNAL OF STATISTICAL PHYSICS
- On manifolds of tensors of fixed TT-rank
- (2011) Sebastian Holtz et al. NUMERISCHE MATHEMATIK
- New electron correlation theories for transition metal chemistry
- (2011) Konrad H. Marti et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Quantum-information analysis of electronic states of different molecular structures
- (2011) G. Barcza et al. PHYSICAL REVIEW A
- Time-Dependent Variational Principle for Quantum Lattices
- (2011) Jutho Haegeman et al. PHYSICAL REVIEW LETTERS
- Tensor-Train Decomposition
- (2011) I. V. Oseledets SIAM JOURNAL ON SCIENTIFIC COMPUTING
- The density-matrix renormalization group in the age of matrix product states
- (2010) Ulrich Schollwöck ANNALS OF PHYSICS
- Improved parallelization techniques for the density matrix renormalization group
- (2010) Julián Rincón et al. COMPUTER PHYSICS COMMUNICATIONS
- An error analysis of the multi-configuration time-dependent Hartree method of quantum dynamics
- (2010) Dajana Conte et al. ESAIM-MATHEMATICAL MODELLING AND NUMERICAL ANALYSIS-MODELISATION MATHEMATIQUE ET ANALYSE NUMERIQUE
- An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical methods?
- (2010) Maren Podewitz et al. FARADAY DISCUSSIONS
- On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix
- (2010) D. R. Alcoba et al. JOURNAL OF CHEMICAL PHYSICS
- Strongly contracted canonical transformation theory
- (2010) Eric Neuscamman et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations
- (2010) Wataru Mizukami et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory
- (2010) Takeshi Yanai et al. JOURNAL OF CHEMICAL PHYSICS
- DMRG control using an automated Richardson-type error protocol
- (2010) Konrad H. Marti et al. MOLECULAR PHYSICS
- Simulation of one-dimensional quantum systems with a global SU(2) symmetry
- (2010) Sukhwinder Singh et al. NEW JOURNAL OF PHYSICS
- Complete-graph tensor network states: a new fermionic wave function ansatz for molecules
- (2010) Konrad H Marti et al. NEW JOURNAL OF PHYSICS
- Matrix product operator representations
- (2010) B Pirvu et al. NEW JOURNAL OF PHYSICS
- Simulation of interacting fermions with entanglement renormalization
- (2010) Philippe Corboz et al. PHYSICAL REVIEW A
- Tensor network decompositions in the presence of a global symmetry
- (2010) Sukhwinder Singh et al. PHYSICAL REVIEW A
- Optimizing Hartree-Fock orbitals by the density-matrix renormalization group
- (2010) H.-G. Luo et al. PHYSICAL REVIEW B
- Simulating strongly correlated quantum systems with tree tensor networks
- (2010) V. Murg et al. PHYSICAL REVIEW B
- Colloquium: Area laws for the entanglement entropy
- (2010) J. Eisert et al. REVIEWS OF MODERN PHYSICS
- Approximation of $2^d\times2^d$ Matrices Using Tensor Decomposition
- (2010) I. V. Oseledets SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS
- A Theoretical Challenge: Transition-Metal Compounds
- (2009) Markus Reiher CHIMIA
- Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations
- (2009) Takeshi Yanai et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds
- (2009) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Analytic response theory for the density matrix renormalization group
- (2009) Jonathan J. Dorando et al. JOURNAL OF CHEMICAL PHYSICS
- A New Scheme for the Tensor Representation
- (2009) W. Hackbusch et al. JOURNAL OF FOURIER ANALYSIS AND APPLICATIONS
- Fermionic multiscale entanglement renormalization ansatz
- (2009) Philippe Corboz et al. PHYSICAL REVIEW B
- Approximating strongly correlated wave functions with correlator product states
- (2009) Hitesh J. Changlani et al. PHYSICAL REVIEW B
- Simulation of two-dimensional quantum systems using a tree tensor network that exploits the entropic area law
- (2009) L. Tagliacozzo et al. PHYSICAL REVIEW B
- Exploring frustrated spin systems using projected entangled pair states
- (2009) V. Murg et al. PHYSICAL REVIEW B
- Quantum entanglement
- (2009) Ryszard Horodecki et al. REVIEWS OF MODERN PHYSICS
- Breaking the Curse of Dimensionality, Or How to Use SVD in Many Dimensions
- (2009) I. V. Oseledets et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- Tensor Decompositions and Applications
- (2009) Tamara G. Kolda et al. SIAM REVIEW
- Matrix product states, projected entangled pair states, and variational renormalization group methods for quantum spin systems
- (2008) F. Verstraete et al. ADVANCES IN PHYSICS
- On the spin and symmetry adaptation of the density matrix renormalization group method
- (2008) Dominika Zgid et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters
- (2008) Konrad H. Marti et al. JOURNAL OF CHEMICAL PHYSICS
- Obtaining the two-body density matrix in the density matrix renormalization group method
- (2008) Dominika Zgid et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene
- (2008) Debashree Ghosh et al. JOURNAL OF CHEMICAL PHYSICS
- The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space
- (2008) Dominika Zgid et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrix renormalisation group Lagrangians
- (2008) Garnet Kin-Lic Chan PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Density matrix numerical renormalization group for non-Abelian symmetries
- (2008) A. I. Tóth et al. PHYSICAL REVIEW B
- Density matrix renormalization group study ofCr48andNi56
- (2008) B. Thakur et al. PHYSICAL REVIEW C
- Class of Quantum Many-Body States That Can Be Efficiently Simulated
- (2008) G. Vidal PHYSICAL REVIEW LETTERS
- Entanglement in many-body systems
- (2008) Luigi Amico et al. REVIEWS OF MODERN PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More