29 citations · 121 across the 12 of their papers we have counts for
12 papers
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…
Low-temperature behavior of density-functional theory for metals based on density-functional perturbation theory and Sommerfeld expansion
Xavier Gonze, Christian Tantardini, Antoine Levitt
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the l…
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
Variational Density Functional Perturbation Theory for Metals
Xavier Gonze, Samare Rostami, Christian Tantardini
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturb…
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…
Ultrafast Polarization Switching in BaTiO Nanomaterial: Combined DFT and Coupled Oscillator Study
Petr Zhilyaev, Kirill Brekhov, Elena Mishina +1
The challenge of achieving ultrafast switching of electric polarization in ferroelectric materials remains unsolved, as there is no experimental evidence of such switching to date.…
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…
Generating and grading 34 Optimized Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudoDojo
Christian Tantardini, Miroslav Iliaš, Matteo Giantomassi +3
In the last decades, material discovery has been a very active research field driven by the need to find new materials for many different applications. This has also included mater…
Material Hardness Descriptor Derived by Symbolic Regression
Christian Tantardini, Hayk A. Zakaryan, Zhong-Kang Han +4
Hardness is a materials' property with implications in several industrial fields, including oil and gas, manufacturing, and others. However, the relationship between this macroscal…
Sr-Doped Molecular Hydrogen: Synthesis and Properties of SrH
Dmitrii V. Semenok, Wuhao Chen, Xiaoli Huang +9
Recently, several research groups announced reaching the point of metallization of hydrogen above 400 GPa. Following the mainstream of extensive investigations of compressed polyhy…