☆ 4.7 Article

Relativistic effects on electronic pair densities: A perspective from the radial intracule and extracule probability densities

JOURNAL OF CHEMICAL PHYSICS (2022)

Related references

Note: Only part of the references are listed.

Article Computer Science, Interdisciplinary Applications

Relativistic radial electron density functions and natural orbitals from GRASP2018

S. Schiffmann et al.

Summary: This article presents a new module, RDENSITY, of the GRASP2018 package for evaluating the radial electron density function of an atomic state described by a multiconfiguration Dirac-Hartree-Fock or configuration interaction wave function in the fully relativistic scheme. The module calculates the spin-angular factors using angular momentum theory and evaluates the natural orbitals by diagonalizing the density matrix.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Add to Collection

Article Chemistry, Physical

4-component relativistic Hamiltonian with effective QED potentials for molecular calculations

Ayaki Sunaga et al.

Summary: We report the implementation of effective quantum electrodynamics (QED) potentials for all-electron four-component relativistic molecular calculations. The potentials are available for two-component calculations through proper picture-change transformation. The study demonstrates the significance of picture-change errors and presents the implementation of Uehling potential for vacuum polarization and two effective potentials for electron self-energy. Sample applications include observing QED effects in the AuCN molecule, bond length expansions in van der Waals dimers, and changes in valence s population in the PbH4. PbH2 + H-2 reaction.

JOURNAL OF CHEMICAL PHYSICS (2022)

Add to Collection

Article Chemistry, Physical

Measuring correlated electron motion in atoms with the momentum-balance density

Lucy G. Todd et al.

Summary: This study introduces three new measures of relative electron motion and provides detailed explanations and analysis of these measures. It is found that Coulomb correlation exists between electrons with opposite spin, while Fermi correlation exists between electrons with parallel spin, affecting the probabilities of equimomentum and antimomentum. Additionally, the local contribution to MB gradually increases as electrons move farther away from the nucleus.

JOURNAL OF CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors

Bruno Senjean et al.

Summary: Localization of molecular orbitals is important in representing chemical bonding and in local correlation treatments beyond mean-field approximation. This paper generalizes intrinsic atomic and bonding orbitals to relativistic applications using complex and quaternion spinors, as well as incorporating molecular fragments. By performing a singular value decomposition, the method shows how localized valence virtual orbitals can be expressed on an intrinsic minimal basis. The developed scheme is implemented into a standalone program interfaced with various quantum chemistry packages, demonstrating its applicability on systems of increasing complexity.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Chemistry, Physical

Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor Representation

Shichao Sun et al.

Summary: The study introduces a new method for calculating relativistic effects that allows for more accurate predictions of molecular spectroscopy and properties with lower computational complexity. The method enables the separation of different spin physics and can be used to investigate relativistic trends in heavy elements and analyze basis set dependence in systems such as atomic gold and gold dimer.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Physics, Multidisciplinary

Relativistic aspects of orbital and magnetic anisotropies in the chemical bonding and structure of lanthanide molecules

Eite Tiesinga et al.

Summary: The electronic structure of magnetic lanthanide atoms is complex and fascinating, with strong relativistic correlations leading to large magnetic moments and angular momentum. This study successfully determined the electronic and ro-vibrational states of Er-2 and Tm-2 molecules using advanced relativistic methods, providing insights into their long-range interactions and potential applications in quantum computing and magnetic technologies.

NEW JOURNAL OF PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

PSI4 1.4: Open-source software for high-throughput quantum chemistry

Daniel G. A. Smith et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

The DIRAC code for relativistic molecular calculations

Trond Saue et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Relativistic short-range exchange energy functionals beyond the local-density approximation

Julien Paquier et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Multidisciplinary

The Improved Deformed Exponential-type Potential Energy Model for N2, NI, ScI, and RbH Diatomic Molecules

Uduakobong S. Okorie et al.

BULLETIN OF THE KOREAN CHEMICAL SOCIETY (2020)

Add to Collection

Article Chemistry, Multidisciplinary

The Coulomb Hole of the Ne Atom

Mauricio Rodriguez-Mayorga et al.

CHEMISTRYOPEN (2019)

Add to Collection

Article Chemistry, Physical

Singling Out Dynamic and Nondynamic Correlation

Mireia Via-Nadal et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Add to Collection

Article Chemistry, Physical

Electron-Pair Distribution in Chemical Bond Formation

M. Rodriguez-Mayorga et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

Add to Collection

Article Optics

Salient signature of van der Waals interactions

Mireia Via-Nadal et al.

PHYSICAL REVIEW A (2017)

Add to Collection

Article Chemistry, Multidisciplinary

The electron-pair density distribution of the 1,3Πu excited states of H2

J. M. Mercero et al.

CANADIAN JOURNAL OF CHEMISTRY (2016)

Add to Collection

Article Chemistry, Physical

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H-Ar

Kenneth G. Dyall

THEORETICAL CHEMISTRY ACCOUNTS (2016)

Add to Collection

Article Optics

New quantum number for the many-electron Dirac-Coulomb Hamiltonian

Stanislav Komorovsky et al.

PHYSICAL REVIEW A (2016)

Add to Collection

Article Chemistry, Multidisciplinary

Relativistic effect of iodine in 13C NMR chemical shifts of iodomethanes from quantum chemical calculations within the framework of the full four-component relativistic Dirac-Coulomb scheme

D. O. Samultsev et al.

RUSSIAN CHEMICAL BULLETIN (2015)

Add to Collection

Review Physics, Multidisciplinary

Advances in relativistic molecular quantum mechanics

Wenjian Liu

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2014)

Add to Collection

Review Chemistry, Multidisciplinary

The Douglas-Kroll-Hess Approach

Takahito Nakajima et al.

CHEMICAL REVIEWS (2012)

Add to Collection

Article Chemistry, Physical

Distributions of r1.r2 and p1.p2 in Atoms

Joshua W. Hollet et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Add to Collection

Review Chemistry, Multidisciplinary

Relativistic Douglas-Kroll-Hess theory

Markus Reiher

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Add to Collection

Review Chemistry, Physical

Relativistic Hamiltonians for Chemistry: A Primer

Trond Saue

CHEMPHYSCHEM (2011)

Add to Collection

Article Chemistry, Physical

Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides

Pawel Tecmer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Add to Collection

Article Chemistry, Physical

Electronic extracule densities

Ajit J. Thakkar et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Add to Collection

Article Chemistry, Physical

Intracule densities in the strong-interaction limit of density functional theory

Paola Gori-Giorgi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Add to Collection

Article Optics

Time-reversal symmetry in general coupled cluster theory

Timo Fleig

PHYSICAL REVIEW A (2008)

Add to Collection

Article Chemistry, Physical

Relativistic effects on the topology of the electron density

Georg Eickerling et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Add to Collection

Article Chemistry, Physical

Intracule functional models. II. Analytically integrable kernels

Deborah L. Crittenden et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Add to Collection

Article Chemistry, Physical

Intracule functional models: I. Angle-corrected correlation kernels

Elise E. Dumont et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

Add to Collection

Article Chemistry, Physical

N-representability and variational stability in natural orbital functional theory

JM Herbert et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

Article Chemistry, Physical

Interelectronic angle densities of atoms

T Koga

JOURNAL OF CHEMICAL PHYSICS (2002)

Add to Collection

Article Chemistry, Multidisciplinary

The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems

L Visscher

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

Add to Collection

Article Chemistry, Multidisciplinary

Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model

N Watanabe et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)

Add to Collection

Article Chemistry, Physical

Interpretation of molecular intracule and extracule density distributions in terms of valence bond structures: Two-electron systems and processes

X Fradera et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)

Add to Collection

Article Chemistry, Physical

Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation

L Visscher et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.