DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
出版年份 2016 全文链接
标题
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 5, Pages 054120
出版商
AIP Publishing
发表日期
2016-08-06
DOI
10.1063/1.4959817
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- (2016) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Spin-adapted matrix product states and operators
- (2016) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins
- (2016) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- 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
- Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods
- (2016) Jacob Fosso-Tande et al. Journal of Chemical Theory and Computation
- Automated Selection of Active Orbital Spaces
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- CheMPS2 : Improved DMRG-SCF routine and correlation functions
- (2015) Sebastian Wouters et al. COMPUTER PHYSICS COMMUNICATIONS
- A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer
- (2015) Sandeep Sharma JOURNAL OF CHEMICAL PHYSICS
- An efficient matrix product operator representation of the quantum chemical Hamiltonian
- (2015) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states
- (2015) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Selection of active spaces for multiconfigurational wavefunctions
- (2015) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization
- (2015) Masaaki Saitow et al. Journal of Chemical Theory and Computation
- Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo
- (2015) Catherine Overy et al. JOURNAL OF CHEMICAL 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 for ab initio quantum chemistry
- (2014) Sebastian Wouters et al. EUROPEAN PHYSICAL JOURNAL D
- Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
- (2014) Sebastian Wouters 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: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states
- (2014) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- The multifacet graphically contracted function method. I. Formulation and implementation
- (2014) Ron Shepard 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
- Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations
- (2014) Jakub Chalupský et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics
- (2014) Sandeep Sharma et al. Nature Chemistry
- 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
- Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
- (2013) Yuki Kurashige et al. Nature Chemistry
- Real-space parallel density matrix renormalization group
- (2013) E. M. Stoudenmire et al. PHYSICAL REVIEW B
- Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations
- (2012) Sebastian Wouters et al. JOURNAL OF CHEMICAL PHYSICS
- Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: Summation-over-states analysis and interplay with diradical characters
- (2012) Benoît Champagne JOURNAL OF CHEMICAL PHYSICS
- Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems
- (2012) James B. Robinson 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
- Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition
- (2012) Takeshi Yanai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- On the effect of electron correlation on the static second hyperpolarizability of π conjugated oligomer chains
- (2011) Peter A. Limacher 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
- Quantum-information analysis of electronic states of different molecular structures
- (2011) G. Barcza et al. PHYSICAL REVIEW A
- Psi4: an open-source ab initio electronic structure program
- (2011) Justin M. Turney et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory
- (2010) Takeshi Yanai et al. JOURNAL OF CHEMICAL PHYSICS
- Optimizing Hartree-Fock orbitals by the density-matrix renormalization group
- (2010) H.-G. Luo et al. PHYSICAL REVIEW B
- 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
- Electron correlation effects on the nonlinear optical properties of conjugated polyenes
- (2008) Qingxu Li et al. CHEMICAL PHYSICS LETTERS
- On the spin and symmetry adaptation of the density matrix renormalization group method
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- Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals
- (2008) Jong-Won Song 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 numerical renormalization group for non-Abelian symmetries
- (2008) A. I. Tóth et al. PHYSICAL REVIEW B
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