[HTML][HTML] Pushing the limits of the periodic table—A review on atomic relativistic electronic structure theory and calculations for the superheavy elements
We review the progress in atomic structure theory with a focus on superheavy elements and
their predicted ground state configurations important for an element's placement in the …
their predicted ground state configurations important for an element's placement in the …
Variational methods in relativistic quantum mechanics
This review is devoted to the study of stationary solutions of linear and nonlinear equations
from relativistic quantum mechanics, involving the Dirac operator. The solutions are found as …
from relativistic quantum mechanics, involving the Dirac operator. The solutions are found as …
[BUCH][B] Relativistic quantum chemistry: the fundamental theory of molecular science
M Reiher, A Wolf - 2015 - books.google.com
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
Dual kinetic balance approach to basis-set expansions for the Dirac equation
VM Shabaev, II Tupitsyn, VA Yerokhin, G Plunien… - Physical review …, 2004 - APS
A new approach to finite basis sets for the Dirac equation is developed. It does not involve
spurious states and improves the convergence properties of basis-set calculations …
spurious states and improves the convergence properties of basis-set calculations …
From atoms to crystals: a mathematical journey
C Le Bris, PL Lions - Bulletin of the American Mathematical Society, 2005 - ams.org
We present an overview of some works on the models of computational quantum chemistry.
We examine issues such as the existence of ground states (both for the electronic structure …
We examine issues such as the existence of ground states (both for the electronic structure …
Computational chemistry from the perspective of numerical analysis
C Le Bris - Acta Numerica, 2005 - cambridge.org
We present the field of computational chemistry from the standpoint of numerical analysis.
We introduce the most commonly used models and comment on their applicability. We …
We introduce the most commonly used models and comment on their applicability. We …
[BUCH][B] Analysis, modeling and simulation of multiscale problems
A Mielke, A Mielke - 2006 - Springer
Analysis, modeling and simulation of multiscale problems Page 2 Mielke (Ed.) Analysis, Modeling
and Simulation of Multiscale Problems Page 3 Alexander Mielke Editor Analysis, Modeling and …
and Simulation of Multiscale Problems Page 3 Alexander Mielke Editor Analysis, Modeling and …
Domains for Dirac–Coulomb min-max levels
We consider a Dirac operator in three space dimensions, with an electrostatic (ie, real-
valued) potential V (x), having a strong Coulomb-type singularity at the origin. This operator …
valued) potential V (x), having a strong Coulomb-type singularity at the origin. This operator …
High accuracy Dirac-finite-element (FEM) calculations for H 2 + and Th 2 179 +
O Kullie, D Kolb - The European Physical Journal D-Atomic, Molecular …, 2001 - Springer
A two-dimensional, fully numerical approach to the four-component first-order Dirac-
differential-equation utilizing the Finite-Element-Method (FEM) is employed for H 2+ and Th …
differential-equation utilizing the Finite-Element-Method (FEM) is employed for H 2+ and Th …
Solution of the two-center Dirac equation with 20-digit precision using the finite-element technique
O Kullie, S Schiller - Physical Review A, 2022 - APS
We present a precise fully relativistic numerical solution of the two-center Coulomb problem.
The special case of unit nuclear charges is relevant for the accurate description of the H 2+ …
The special case of unit nuclear charges is relevant for the accurate description of the H 2+ …