Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.
about
A new energy transfer channel from carotenoids to chlorophylls in purple bacteria.Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes.Femtosecond carotenoid to retinal energy transfer in xanthorhodopsin.Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems.Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach.Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms.State-specific multireference perturbation theory with improved virtual orbitals: taming the ground state of F2 , Be2, and N2.Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory.Multiconfigurational Effects in Theoretical Resonance Raman Spectra.Strongly contracted canonical transformation theory.Solvent-dependent activation of intermediate excited states in the energy relaxation pathways of spheroidene.Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations.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.Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.Non-orthogonal configuration interaction for the calculation of multielectron excited states.Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer.Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.Electronic excitations in long polyenes revisited.Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis.Where Does Electron Correlation Lie? Some Answers from a Real Space Partition.Guidelines and diagnostics for charge carrier tuning in thiophene-based wires.The lowest singlet states of octatetraene revisited.DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes.Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen).Linear response theory for the density matrix renormalization group: efficient algorithms for strongly correlated excited states.Fermionic Orbital Optimization in Tensor Network States.A state interaction spin-orbit coupling density matrix renormalization group method.Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated π-systems.Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states.Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors.Density-matrix renormalization group algorithm with multi-level active space.Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods.The externally corrected coupled cluster approach with four- and five-body clusters from the CASSCF wave function.A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer.Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group.A direct method to transform between expansions in the configuration state function and Slater determinant bases.Correlated one-body potential from second-order Møller-Plesset perturbation theory: alternative to orbital-optimized MP2 method.Efficient tree tensor network states (TTNS) for quantum chemistry: generalizations of the density matrix renormalization group algorithm.
P2860
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P2860
Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Orbital optimization in the de ...... to polyenes and beta-carotene.
@en
Orbital optimization in the de ...... to polyenes and beta-carotene.
@nl
type
label
Orbital optimization in the de ...... to polyenes and beta-carotene.
@en
Orbital optimization in the de ...... to polyenes and beta-carotene.
@nl
prefLabel
Orbital optimization in the de ...... to polyenes and beta-carotene.
@en
Orbital optimization in the de ...... to polyenes and beta-carotene.
@nl
P2093
P2860
P356
P1476
Orbital optimization in the de ...... to polyenes and beta-carotene
@en
P2093
Debashree Ghosh
Garnet Kin-Lic Chan
Takeshi Yanai
P2860
P304
P356
10.1063/1.2883976
P407
P577
2008-04-01T00:00:00Z