8 citations · 22 across the 8 of their papers we have counts for
10 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…
Combining the Maximum Overlap Method with Multiwavelets for Core-Ionisation Energy Calculations
Niklas Göllmann, Matthew R. Ludwig, Peter Wind +2
We present a protocol for computing core-ionisation energies for molecules, which is essential for reproducing X-Ray photoelectron spectroscopy experiments. The electronic structur…
Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRG
Martina Nibbi, Luca Frediani, Evgueni Dinvay +1
The density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated b…
Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
Moritz Gubler, Jonas A. Finkler, Stig Rune Jensen +2
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoi…
Multiresolution of the one dimensional free-particle propagator. Part 1: Construction
Evgueni Dinvay, Yuliya Zabelina, Luca Frediani
The free-particle propagator, a key operator in various algorithms for simulating the time evolution of the Schrödinger equation, is studied. A multiscale approximation of this pro…
VAMPyR -- A High-Level Python Library for Mathematical Operations in a Multiwavelets Representation
Magnar Bjørgve, Christian Tantardini, Stig Rune Jensen +5
Wavelets and Multiwavelets have lately been adopted in Quantum Chemistry to overcome challenges presented by the two main families of basis sets: Gaussian atomic orbitals and plane…
Four-component relativistic calculations in a multiwavelet basis with improved convergence
Jacopo Masotti, Roberto Di Remigio Eikås, Christian Tantardini +1
We revive an approach to solve the Dirac equation originally proposed by Kutzelnigg which makes use of the squared Dirac operator . This approach holds the…
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…
Full Breit Hamiltonian in the Multiwavelets Framework
Christian Tantardini, Roberto Di Remigio Eikås, Magnar Bjørgve +2
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of -elements and other strongly correlated materials that are present only as powd…