Renormalized-Residue-Based Multireference Configuration Interaction Method for Strongly Correlated Systems
Y Cheng, H Ma - Journal of Chemical Theory and Computation, 2024 - ACS Publications
The implementation of multireference configuration interaction (MRCI) methods in quantum
systems with large active spaces is hindered by the expansion of configuration bases or the …
systems with large active spaces is hindered by the expansion of configuration bases or the …
Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase
In parallel to the unified construction of relativistic Hamiltonians based solely on physical
arguments (J. Chem. Phys. 2024, 160, 084111), a unified implementation of relativistic wave …
arguments (J. Chem. Phys. 2024, 160, 084111), a unified implementation of relativistic wave …
Consistent Second-Order Treatment of Spin–Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory
R Majumder, AY Sokolov - Journal of Chemical Theory and …, 2024 - ACS Publications
We present a formulation and implementation of second-order quasidegenerate N-electron
valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description …
valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description …
Comparison of state-interaction and spinor-representation calculations of spin-orbit coupling within exact two-component coupled-cluster theories
A benchmark study of state-interaction and spinor-representation calculations of spin-orbit
coupling using the exact two-component Hamiltonians with atomic mean-field integrals (the …
coupling using the exact two-component Hamiltonians with atomic mean-field integrals (the …
Spinless formulation of linearized adiabatic connection approximation and its comparison with second order N-electron valence state perturbation theory
The adiabatic connection (AC) approximation, along with its linearized variant AC0, was
introduced as a method of obtaining dynamic correlation energy. When using a complete …
introduced as a method of obtaining dynamic correlation energy. When using a complete …
Unified construction of relativistic Hamiltonians
W Liu - The Journal of Chemical Physics, 2024 - pubs.aip.org
It is shown that the four-component (4C), quasi-four-component (Q4C), and exact two-
component (X2C) relativistic Hartree–Fock equations can be implemented in a unified …
component (X2C) relativistic Hartree–Fock equations can be implemented in a unified …