Quaternionic formulation of the two-component Kohn-Sham equations and efficient exploitation of point group symmetry

Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (I): The unrestricted approach

(2017) Masahiko Nakano et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

An efficient solver for large structured eigenvalue problems in relativistic quantum chemistry

(2016) Toru Shiozaki   MOLECULAR PHYSICS

Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme

(2014) Marcela Hrdá et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Efficient two-component self-consistent field procedures and gradients: implementation in TURBOMOLE and application to

(2013) Alexander Baldes et al.   MOLECULAR PHYSICS

Noncollinear density functional theory having proper invariance and local torque properties

(2013) Ireneusz W. Bulik et al.   PHYSICAL REVIEW B

Harnessing the meta-generalized gradient approximation for time-dependent density functional theory

(2012) Jefferson E. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

Exact decoupling of the relativistic Fock operator

(2012) Daoling Peng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Relativistic Hamiltonians for Chemistry: A Primer

(2011) Trond Saue   CHEMPHYSCHEM

Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure

(2011) Alexander Baldes et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials

(2010) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the Independent-Particle Model via Nonunitary Transformation Based on Variational Coupled Cluster Singles

(2010) Jozef Noga et al.   Journal of Chemical Theory and Computation

Ideas of relativistic quantum chemistry

(2010) Wenjian Liu   MOLECULAR PHYSICS

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

(2009) Radovan Bast et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the construction of Kramers paired double group symmetry functions

(2009) Daoling Peng et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Exact two-component Hamiltonians revisited

(2009) Wenjian Liu et al.   JOURNAL OF CHEMICAL PHYSICS