Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
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 …
Invited review: Relativistic wave-function based electron correlation methods
T Fleig - Chemical Physics, 2012 - Elsevier
Recent developments in molecular relativistic electronic-structure theory are reviewed, with
a particular emphasis on post-Hartree–Fock electron correlation methodology. The …
a particular emphasis on post-Hartree–Fock electron correlation methodology. The …
[图书][B] Relativistic quantum theory of atoms and molecules: theory and computation
IP Grant - 2007 - Springer
B Supplementary mathematics Page 1 B Supplementary mathematics B.1 Linear operators on
Hilbert space General references [1], [2], [3], [4] B.1.1 Hilbert spaces This appendix summarizes …
Hilbert space General references [1], [2], [3], [4] B.1.1 Hilbert spaces This appendix summarizes …
[图书][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 …
[图书][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 …
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 …
Two-Component GW Calculations: Cubic Scaling Implementation and Comparison of Vertex-Corrected and Partially Self-Consistent GW Variants
A Förster, E van Lenthe, E Spadetto… - Journal of chemical …, 2023 - ACS Publications
We report an all-electron, atomic orbital (AO)-based, two-component (2C) implementation of
the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the …
the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the …
ReSpect: Relativistic spectroscopy DFT program package
With the increasing interest in compounds containing heavier elements, the experimental
and theoretical community requires computationally efficient approaches capable of …
and theoretical community requires computationally efficient approaches capable of …
SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin–Orbit Coupling
It has recently been shown that the SOiCI approach [Zhang, N.; J. Phys.: Condens. Matter
2022, 34, 224007], in conjunction with the spin-separated exact two-component relativistic …
2022, 34, 224007], in conjunction with the spin-separated exact two-component relativistic …