8 citations · 8 across the 2 of their papers we have counts for
4 papers
X2C-inspired approximation of the Dirac coupling operator in a multiwavelet basis
Quentin Pitteloud, Jacopo Masotti, Luca Frediani
We present a method to obtain the proven exact 2-component (X2C) method, normally applied to Gaussian-type fixed Hilbert bases, in an adaptative non-uniform grid basis of the Hilbe…
Spinorial Weyl Operator Reduction of Dirac (SWORD): Exact Relativistic Quantum Chemistry with Half the Spinor
Jacopo Masotti, Quentin Pitteloud, Luca Frediani
We present an exact self-consistent two-component reformulation of the Dirac equation in the Weyl representation. By exploiting the diagonal structure of the kinetic operator and t…
Gauge-Invariant Long-Wavelength TDDFT Without Empty States: From Polarizability to Kubo Conductivity Across Heterogeneous Materials
Christian Tantardini, Quentin Pitteloud, Boris Yakobson +1
Electromagnetic response is commonly computed in two languages: length-gauge molecular polarizabilities and velocity-gauge (Kubo) conductivities for periodic solids. We introduce a…
Scalar relativistic effects with Multiwavelets: Implementation and benchmark
Anders Brakestad, Stig Rune Jensen, Christian Tantardini +6
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic ef…