4 papers
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…
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…
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…
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 pr…