Spin in density‐functional theory
The accurate description of open‐shell molecules, in particular of transition metal complexes
and clusters, is still an important challenge for quantum chemistry. Although density …
and clusters, is still an important challenge for quantum chemistry. Although density …
Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation
DG Fedorov, S Koseki, MW Schmidt… - … Reviews in Physical …, 2003 - Taylor & Francis
An extensive introduction to spin-orbit coupling (SOC) is presented, starting from a
discussion of the phenomenological operators and general chemical importance of SOC to …
discussion of the phenomenological operators and general chemical importance of SOC to …
[BOOK][B] Introduction to relativistic quantum chemistry
KG Dyall, K Fægri - 2007 - books.google.com
This book provides an introduction to the essentials of relativistic effects in quantum
chemistry, and a reference work that collects all the major developments in this field. It is …
chemistry, and a reference work that collects all the major developments in this field. It is …
[BOOK][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 …
The DIRAC code for relativistic molecular calculations
DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
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 …
order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the …
Density-functional theory of linear and nonlinear time-dependent molecular properties
The interest in density-functional theory DFT has increased steadily since Hohenberg and
Kohn1 provided its theoretical justification and Kohn and Sham2 its practical formulation for …
Kohn1 provided its theoretical justification and Kohn and Sham2 its practical formulation for …
One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory
WP Huhn, V Blum - Physical Review Materials, 2017 - APS
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit
coupling (SOC) treatments in Kohn-Sham and hybrid density functional theory by providing …
coupling (SOC) treatments in Kohn-Sham and hybrid density functional theory by providing …
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
4-component relativistic Hamiltonian with effective QED potentials for molecular calculations
We report the implementation of effective quantum electrodynamics (QED) potentials for all-
electron four-component relativistic molecular calculations using the DIRAC code. The …
electron four-component relativistic molecular calculations using the DIRAC code. The …