A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling
In photochemical processes, spin–orbit coupling plays a crucial role in determining the
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …
Scalar Breit interaction for molecular calculations
Variational treatment of the Dirac–Coulomb–Gaunt or Dirac–Coulomb–Breit two-electron
interaction at the Dirac–Hartree–Fock level is the starting point of high-accuracy four …
interaction at the Dirac–Hartree–Fock level is the starting point of high-accuracy four …
Toward Accurate Spin–Orbit Splittings from Relativistic Multireference Electronic Structure Theory
Most nonrelativistic electron correlation methods can be adapted to account for relativistic
effects, as long as the relativistic molecular spinor integrals are available, from either a four …
effects, as long as the relativistic molecular spinor integrals are available, from either a four …
Relativistic linear response in quantum-electrodynamical density functional theory
We present the theoretical derivation and numerical implementation of the linear response
equations for relativistic quantum electrodynamical density functional theory (QEDFT). In …
equations for relativistic quantum electrodynamical density functional theory (QEDFT). In …
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 …
Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 109 on a laptop to …
Despite the power and flexibility of configuration interaction (CI) based methods in
computational chemistry, their broader application is limited by an exponential increase in …
computational chemistry, their broader application is limited by an exponential increase in …
Consistent Second-Order Treatment of Spin–Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory
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 …
State Interaction for Relativistic Four-Component Methods: Choose the Right Zeroth-Order Hamiltonian for Late-Row Elements
We present several schemes based on the spin-separation of the Dirac–Coulomb–Breit
Hamiltonian for the perturbative treatment of relativistic four-component Hamiltonians within …
Hamiltonian for the perturbative treatment of relativistic four-component Hamiltonians within …
Dirac–Coulomb–Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory
We present a relativistic equation-of-motion coupled-cluster with single and double
excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where …
excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where …