Literature DB >> 19624172

Exact two-component Hamiltonians revisited.

Wenjian Liu1, Daoling Peng.   

Abstract

Two routes for deriving the exact two-component Hamiltonians are compared. In the first case, as already known, we start directly from the matrix representation of the Dirac operator in a restricted kinetically balanced basis and make a single block diagonalization. In the second case, not considered before, we start instead from the Foldy-Wouthuysen operator and make proper use of resolutions of the identity. The expressions are surprisingly different. It turns out that a mistake was made in the former formulation when going from the Dirac to the Schrodinger picture. The two formulations become equivalent after the mistake is corrected.

Entities:  

Year:  2009        PMID: 19624172     DOI: 10.1063/1.3159445

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  12 in total

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2.  Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Authors:  Daniel G A Smith; Lori A Burns; Andrew C Simmonett; Robert M Parrish; Matthew C Schieber; Raimondas Galvelis; Peter Kraus; Holger Kruse; Roberto Di Remigio; Asem Alenaizan; Andrew M James; Susi Lehtola; Jonathon P Misiewicz; Maximilian Scheurer; Robert A Shaw; Jeffrey B Schriber; Yi Xie; Zachary L Glick; Dominic A Sirianni; Joseph Senan O'Brien; Jonathan M Waldrop; Ashutosh Kumar; Edward G Hohenstein; Benjamin P Pritchard; Bernard R Brooks; Henry F Schaefer; Alexander Yu Sokolov; Konrad Patkowski; A Eugene DePrince; Uğur Bozkaya; Rollin A King; Francesco A Evangelista; Justin M Turney; T Daniel Crawford; C David Sherrill
Journal:  J Chem Phys       Date:  2020-05-14       Impact factor: 3.488

3.  Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

Authors:  Wallace D Derricotte; Francesco A Evangelista
Journal:  Phys Chem Chem Phys       Date:  2015-06-14       Impact factor: 3.676

Review 4.  Chemical shift tensors: theory and application to molecular structural problems.

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5.  Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals.

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Journal:  J Chem Theory Comput       Date:  2022-04-04       Impact factor: 6.578

6.  Sulfur Molecules in Space by X-rays: A Computational Study.

Authors:  Goranka Bilalbegović; Aleksandar Maksimović; Lynne A Valencic; Susi Lehtola
Journal:  ACS Earth Space Chem       Date:  2021-02-24       Impact factor: 3.475

7.  Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations.

Authors:  Johann V Pototschnig; Kenneth G Dyall; Lucas Visscher; André Severo Pereira Gomes
Journal:  Phys Chem Chem Phys       Date:  2021-10-13       Impact factor: 3.945

8.  Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

Authors:  Franco Egidi; Marco Fusè; Alberto Baiardi; Julien Bloino; Xiaosong Li; Vincenzo Barone
Journal:  Chirality       Date:  2018-05-04       Impact factor: 2.437

9.  Precise equilibrium structure of thiazole (c-C3H3NS) from twenty-four isotopologues.

Authors:  Brian J Esselman; Maria A Zdanovskaia; Andrew N Owen; John F Stanton; R Claude Woods; Robert J McMahon
Journal:  J Chem Phys       Date:  2021-08-07       Impact factor: 4.304

10.  Precise equilibrium structure determination of thiophene (c-C4H4S) by rotational spectroscopy-Structure of a five-membered heterocycle containing a third-row atom.

Authors:  Vanessa L Orr; Yotaro Ichikawa; Aatmik R Patel; Samuel M Kougias; Kaori Kobayashi; John F Stanton; Brian J Esselman; R Claude Woods; Robert J McMahon
Journal:  J Chem Phys       Date:  2021-06-28       Impact factor: 4.304

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