Literature DB >> 17313208

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation.

Miroslav Ilias1, Trond Saue.   

Abstract

The authors report the implementation of a simple one-step method for obtaining an infinite-order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the IOTC Hamiltonian to calculations of excitation and ionization energies as well as electric and magnetic properties of the radon atom. The results are compared to corresponding calculations using identical basis sets and based on the four-component Dirac-Coulomb Hamiltonian as well as Douglas-Kroll-Hess and zeroth-order regular approximation Hamiltonians, all implemented in the DIRAC program package, thus allowing a comprehensive comparison of relativistic Hamiltonians within the finite basis approximation.

Entities:  

Year:  2007        PMID： 17313208     DOI： 10.1063/1.2436882

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


  11 in total

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Authors:  Robert M Parrish; Lori A Burns; Daniel G A Smith; Andrew C Simmonett; A Eugene DePrince; Edward G Hohenstein; Uğur Bozkaya; Alexander Yu Sokolov; Roberto Di Remigio; Ryan M Richard; Jérôme F Gonthier; Andrew M James; Harley R McAlexander; Ashutosh Kumar; Masaaki Saitow; Xiao Wang; Benjamin P Pritchard; Prakash Verma; Henry F Schaefer; Konrad Patkowski; Rollin A King; Edward F Valeev; Francesco A Evangelista; Justin M Turney; T Daniel Crawford; C David Sherrill
Journal:  J Chem Theory Comput       Date:  2017-06-06       Impact factor: 6.006

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.  Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian.

Authors:  Alan Sena Pinheiro; Ricardo Gargano; Paulo Henrique Gomes Dos Santos; Luiz Guilherme Machado de Macedo
Journal:  J Mol Model       Date:  2021-08-26       Impact factor: 1.810

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

Authors:  Benjamin Rudshteyn; John L Weber; Dilek Coskun; Pierre A Devlaminck; Shiwei Zhang; David R Reichman; James Shee; Richard A Friesner
Journal:  J Chem Theory Comput       Date:  2022-04-04       Impact factor: 6.578

5.  RAQET: Large-scale two-component relativistic quantum chemistry program package.

Authors:  Masao Hayami; Junji Seino; Yuya Nakajima; Masahiko Nakano; Yasuhiro Ikabata; Takeshi Yoshikawa; Takuro Oyama; Kenta Hiraga; So Hirata; Hiromi Nakai
Journal:  J Comput Chem       Date:  2018-09-20       Impact factor: 3.376

6.  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

7.  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

8.  Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties.

Authors:  Pi A B Haase; Ephraim Eliav; Miroslav Iliaš; Anastasia Borschevsky
Journal:  J Phys Chem A       Date:  2020-04-08       Impact factor: 2.781

9.  Charge-Transfer-Induced Predissociation in Rydberg States of Molecular Cations: MgAr.

Authors:  Dominik Wehrli; Matthieu Génévriez; Stefan Knecht; Markus Reiher; Frédéric Merkt
Journal:  J Phys Chem A       Date:  2021-07-28       Impact factor: 2.781

10.  Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures.

Authors:  Johann V Pototschnig; Anastasios Papadopoulos; Dmitry I Lyakh; Michal Repisky; Loïc Halbert; André Severo Pereira Gomes; Hans Jørgen Aa Jensen; Lucas Visscher
Journal:  J Chem Theory Comput       Date:  2021-08-09       Impact factor: 6.578
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