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Coupled-cluster theory in quantum chemistryAn improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysisSymmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling.High-resolution infrared spectroscopy of the charge-transfer complex [Ar-N2]+: a combined experimental/theoretical study.Error of finite basis expansions in time-dependent calculations of atom-laser interaction.Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies.Third-order corrections to random-phase approximation correlation energies.Simulation and visualization of attosecond stimulated x-ray Raman spectroscopy signals in trans-N-methylacetamide at the nitrogen and oxygen K-edges.Large scale polarizability calculations using the approximate coupled cluster model CC2 and MP2 combined with the resolution-of-the-identity approximation.On the importance of excited state dynamic response electron correlation in polarizable embedding methods.Accurate description of van der Waals complexes by density functional theory including empirical corrections.Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods.Two-electron integral evaluation on the graphics processor unit.Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.Communication: Analytic gradients in the random-phase approximation.New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations.Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation.Insight into the phosphodiesterase mechanism from combined QM/MM free energy simulations.Time-dependent restricted-active-space self-consistent-field singles method for many-electron dynamics.Solving quantum ground-state problems with nuclear magnetic resonanceGeneralized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors.Molecular energies from an incremental fragmentation method.Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method.Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets.Quantum chemistry and charge transport in biomolecules with superconducting circuitsThe vicinity of hyper-honeycomb β-Li2IrO3 to a three-dimensional Kitaev spin liquid state.Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities.Can X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?Progress and challenges in the calculation of electronic excited states.Non-adiabatic dynamics close to conical intersections and the surface hopping perspective.Tensor representation techniques for full configuration interaction: A Fock space approach using the canonical product format.Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations.Ab Initio determination of Cu 3d orbital energies in layered copper oxides.Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.Dynamical mean-field theory from a quantum chemical perspective.Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation.How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel.The benzene radical anion: A computationally demanding prototype for aromatic anions.
P2860
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P2860
description
wetenschappelijk artikel
@nl
наукова стаття, опублікована в серпні 2000
@uk
name
Molecular Electronic-Structure Theory
@en
Molecular Electronic-Structure Theory
@nl
type
label
Molecular Electronic-Structure Theory
@en
Molecular Electronic-Structure Theory
@nl
prefLabel
Molecular Electronic-Structure Theory
@en
Molecular Electronic-Structure Theory
@nl
P356
P1476
Molecular Electronic-Structure Theory
@en
P2093
Jeppe Olsen
Poul Jørgensen
P356
10.1002/9781119019572
P577
2000-08-11T00:00:00Z