Colle‐Salvetti‐type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory

Imamura, Yutaka; Kiryu, Hiroyoshi; Nakai, Hiromi

doi:10.1002/jcc.20840

Cited by 38 publications

(48 citation statements)

References 39 publications

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“…On the contrary, the development of an efficient electron‐muon correlation functional seems elusive and is yet to be deduced. Nonetheless, based on the recent attempts to devise electron‐nucleus functionals , the efforts to find a general‐purpose functional for a particular nucleus may not be accessible and property‐specific functionals should be seen as an attainable goal. Presumably, the electronic exchange‐correlation contribution is the predominant part of total correlation energy and, therefore, its incorporation would considerably improve the quality of one‐electron density.…”

Section: Theorymentioning

confidence: 99%

How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues

Goli

Jalili

2018

Int J of Quantum Chemistry

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In the present work, the formalism of the multicomponent density functional theory is extended to study the open‐shell muoniated radicals of nucleic acid bases adenine, guanine, cytosine, thymine and uracil beyond the adiabatic paradigm. The derived methodology is used to characterize the stationary structures of all conceivable muoniated adducts based on the ab initio nuclear‐electronic approach, which is a mixed intermediate non‐adiabatic/adiabatic framework. The energies, geometries, atomic charges and spin‐density distributions of the muoniated species are scrutinized against their hydrogenated congeners derived within the conventional adiabatic framework. The comparative analysis of the results determines the considerable impact of nuclear quantum effects on the molecular geometry, electronic density and conformational stability while underlining the fact that the extent of the geometrical and spin‐distribution variations upon muonium substitution could be significant and mass dependent.

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Section: Theorymentioning

confidence: 99%

How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues

Goli

Jalili

2018

Int J of Quantum Chemistry

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“…The MC‐DFT approach can be utilized to study NQEs. In these calculations, the exchange‐correlation functional comprises three contributions: the electronic exchange‐correlation functional,

E_{xc}^{e}

, which is usually borrowed from electronic structure DFT; the nuclear exchange‐correlation,

E_{xc}^{n}

, which is neglected since it has been found to be negligible and the nuclear‐electron correlation,

E_{c}^{en}

, for which local density approximation (LDA) functionals have been proposed . Still, in some applications of APMO‐DFT, the nuclear‐electronic correlation has been neglected …”

Section: Apmo Wavefunction Methodsmentioning

confidence: 99%

The any particle molecular orbital approach: A short review of the theory and applications

Reyes

Moncada

Charry

2018

Int J of Quantum Chemistry

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The any particle molecular orbital (APMO) approach extends regular electronic structure methods to study atomic and molecular systems in which electrons and other particles are treated simultaneously as quantum waves. A number of electronic structure methodologies have been extended under the APMO framework and applied to investigate nuclear quantum effects including isotope effects and nuclear delocalization and to calculate proton binding energies and affinities. In addition, APMO methodologies have been employed to analyze physical and chemical properties of atomic and molecular systems containing exotic subatomic particles.

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“…33 Since the nuclearnuclear correlation mostly consists of self-interaction error and the nuclearelectronic correlation originates from a cusp between electrons and nuclei, the most important component of the chemical problems is still electronelectron correlation so Tachikawa and Hammes-Schiffer adopted the electron electron correlation only. 39,54 If we replace the exchange-correlation potential by the HF exchange (or permutation) operator, we can easily obtain a coupled electron and nuclear HF equation.…”

Section: Theoretical Development Of Quantum Effects Of Nucleimentioning

confidence: 99%

Molecular Theory Including Quantum Effects and Thermal Fluctuations

Shigeta

2009

Bulletin of the Chemical Society of Japan

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Recent progress in our theoretical developments and applications where thermal fluctuations and quantum effects are important are reviewed. We first show that motions of a confined atom coupled with a fullerene cage cause large thermal fluctuation of the effective charge on the confined atom and that the fluctuation is sensitive to applied temperature and the number of confined species. Second, two different approaches to treat nuclear quantum effects are discussed. One is nonBornOppenheimer (NBO) molecular theory, which is one of an extension of molecular orbital theory for electrons to nuclear motions. This method is suitable to describe static and stationary nuclear (vibrational) states so we apply this method to obtain vibrationally coupled electron density of a protonatable amino acid. We compare the obtained electron density through NBO treatment with conventional calculations. The other approach is referred as to quantum cumulant dynamics (QCD), which is a generalization of quantized Hamiltonian dynamics initially proposed by Prezhdo. This method is applied to vibrational analyses. The ordinary normal mode analysis (NMA) is extended to include quantum degrees of freedom based on QCD formalism, which gives a better description of the vibrational state, where ordinary NMA gives incorrect results. Vibrational frequencies of small molecules by the QCD simulation are compared with those by classical molecular dynamics (MD). It is found that QCD is superior to classical MD in that the results obtained by QCD are in good agreement with those by full quantum treatment. Finally the theoretical background of a real-space gridbased time-dependent density functional theory (RSTDDFT) is explained. This method is applied to solve a NBO problem by using an imaginary time propagator and electron dynamics driven by an off-resonant circularly polarized laser plus in addition to using a real time propagator. For the latter case, we investigate atom-centered dipole moment and induced current and detect the electronic fluctuation in a SiH 4 molecule after irradiation.

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Colle‐Salvetti‐type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory

Cited by 38 publications

References 39 publications

How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues

How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues

The any particle molecular orbital approach: A short review of the theory and applications

Molecular Theory Including Quantum Effects and Thermal Fluctuations

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