Figures and Tables from this paper
147 Citations
Relativistic calculations of magnetic resonance parameters: background and some recent developments
- Physics, ChemistryPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
- 2014
This article outlines some basic concepts of relativistic quantum chemistry and recent developments of relativistic methods for the calculation of the molecular properties that define the basic…
6p valence relativistic effects in 5d photoemission spectrum of Pb atom and bonding properties of Pb-dimer using Dirac–Hartree–Fock formalism including many-body effects
- Physics, ChemistryJournal of Vacuum Science & Technology A
- 2022
There has been strong recent interest related to the large spin–orbit coupling in Pb monolayers on various properties of graphene and other 2D-materials. The underlying physical/chemical origin of…
Chemistry of the elements at the end of the actinide series using their low-energy ion-beams
- PhysicsRadiochimica Acta
- 2022
Abstract Studies of the chemical properties of the elements at the uppermost end of the Periodic Table are extremely challenging both experimentally and theoretically. One of the most important and…
Free and open source software for computational chemistry education
- Computer ScienceWIREs Computational Molecular Science
- 2022
Simulating Effective QED on Quantum Computers
- PhysicsQuantum
- 2022
In recent years simulations of chemistry and condensed materials has emerged as one of the preeminent applications of quantum computing, offering an exponential speedup for the solution of the…
Free and Open Source Software for Computational Chemistry Education
- Computer Science
- 2021
This work points out the existence of a variety of free and open source software packages for computational chemistry that offer a wide range of functionality all the way from approximate semiempirical calculations with tight-binding density functional theory to sophisticated ab initio wave function methods such as coupled-cluster theory.
Electron Correlation: Nature's Weird and Wonderful Chemical Glue
- ChemistryIsrael Journal of Chemistry
- 2021
Prof. Dr. Jan M. L. Martin$ It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's…
Free and Open Source Software for Computational Chemistry Education
- Computer Science
- 2021
It is demonstrated that a decentralized model for teaching computational chemistry is now possible thanks to FOSS computational chemistry packages, enabling students to perform reasonable modeling on their own computing devices, in the bring your own device (BYOD) scheme.
References
SHOWING 1-10 OF 295 REFERENCES
QUANTUM ELECTRODYNAMICS
- PhysicsStructural Aspects of Quantum Field Theory and Noncommutative Geometry
- 2021
Polarization effects in the positron theory
- Physics
- 1935
Some of the consequences of the positron theory for the special case of impressed electrostatic fields are investigated. By imposing a restriction only on the maximum value of the field intensity,…
New approach to many-body quantum-electrodynamics calculations: merging quantum electrodynamics with many-body perturbation
- Physics
- 2005
A new method for bound-state quantum electrodynamics (QED) calculations on many-electron systems is presented that is a combination of the non-QED many-body technique for quasi-degenerate systems and…
Relativistic methods for chemists
- Physics
- 2010
1. An Introduction to Relativistic Quantum Chemistry (W.H. Eugen Schwarz).- 2. Relativistic Effects and the Chemistry of the Heavier Main Group Elements (John S. Thayer).- 3. Why do we Need…
Quantum-Electrodynamical Corrections to Energy-Levels of Helium
- Physics
- 1957
Quantum-electrodynamical corrections to energy levels of helium are calculated with an accuracy of a5mc~ on the basis of the Bethe-Salpeter equation according to the perturbation method of Fulton and…
Leading-order relativistic and radiative corrections to the rovibrational spectrum of H 2 + and H D + molecular ions
- Materials Science
- 2006
High-precision variational calculations for the rovibrational states in the range of the total orbital momentum $L=0--4$ and vibrational quantum number $v=0--4$ for the $\mathrm{H}_{2}{}^{+}$ and…
Calculation of radiative corrections to hyperfine splittings in the neutral alkali metals
- Physics
- 2003
The radiative correction to hyperfine splitting in hydrogen is dominated by the Schwinger term, {alpha}/2{pi} E{sub F}, where E{sub F} is the lowest-order hyperfine splitting. Binding corrections to…
Hyperfine structure of the state of highly charged ions
- Physics
- 1997
The `dynamical' model of the hyperfine structure in which the electron is assumed to interact with the valence proton through the exchange of a photon is applied to the state of highly charged ions.…