Petr Zhilyaev,
Kirill Brekhov,
Elena Mishina,
Christian Tantardini
:
Ultrafast Polarization Switching in BaTiO3 Nanomaterials: Combined Density Functional Theory and Coupled Oscillator Study
Christian Tantardini,
Miroslav Iliaš,
Matteo Giantomassi,
Alexander G. Kvashnin,
Valeria Pershina,
Xavier Gonze
:
Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo
Computer Physics Communications 2024
ARKIV /
DOI
Christian Tantardini,
Roberto Di Remigio,
Magnar Bjørgve,
Stig Rune Jensen,
Luca Frediani
:
Full Breit Hamiltonian in the Multiwavelets Framework
Journal of Chemical Theory and Computation 2024
ARKIV /
DOI
Magnar Bjørgve,
Christian Tantardini,
Stig Rune Jensen,
Gabriel Adolfo Gerez Sazo,
Peter Wind,
Roberto Di Remigio Eikås
m.fl.:
VAMPyR—A high-level Python library for mathematical operations in a multiwavelet representation
Journal of Chemical Physics 2024
ARKIV /
DOI
Roman S. Stepanov,
Aleksandra D. Radina,
Christian Tantardini,
Alexander G. Kvashnin,
Alexander V. Kolobov
:
Chemical bonding within AIIIBVI materials under uniaxial compression
Physical Chemistry, Chemical Physics - PCCP 2024
ARKIV /
DOI
Xavier Gonze,
Samare Rostami,
Christian Tantardini
:
Variational density functional perturbation theory for metals
Physical review B (PRB) 2024
DOI
Christian Tantardini,
Hayk A. Zakaryan,
Zhong-Kang Han,
Tariq Altalhi,
Sergey V. Levchenko,
Alexander G. Kvashnin
m.fl.:
Material hardness descriptor derived by symbolic regression
Journal of Computational Science 2024
ARKIV /
DOI
Alexey S. Kotykhov,
Konstantin Gubaev,
Vadim Sotskov,
Christian Tantardini,
Max Hodapp,
Alexander V. Shapeev
m.fl.:
Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials
Computational Materials Science 2024
ARKIV /
DOI
Anders Brakestad,
Stig Rune Jensen,
Christian Tantardini,
Quentin Gregoire Pitteloud,
Peter Wind,
Jānis Užulis
m.fl.:
Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark
Journal of Chemical Theory and Computation 2023
ARKIV /
DOI
Christian Tantardini,
Alexander G. Kvashnin,
Maryam Azizi,
Xavier Gonze,
Carlo Gatti,
Tariq Altalhi
m.fl.:
Electronic Properties of Functionalized Diamanes for Field-Emission Displays
ACS Applied Materials & Interfaces 2023
ARKIV /
DOI
Ana-Maria Stratulat,
Christian Tantardini,
Maryam Azizi,
Tariq Altalhi,
Sergey V. Levchenko,
Boris I. Yakobson
:
Electronic Properties of Zn2V(1-x)NbxN3 Alloys to Model Novel Materials for Light-Emitting Diodes
The Journal of Physical Chemistry Letters 2023
ARKIV /
DOI
Alexey S. Kotykhov,
Konstantin Gubaev,
Max Hodapp,
Christian Tantardini,
Alexander V. Shapeev,
Ivan S. Novikov
:
Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe–Al
Dmitrii V. Semenok,
Wuhao Chen,
Xiaoli Huang,
Di Zhou,
Ivan A. Kruglov,
Arslan B. Mazitov
m.fl.:
Sr-Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22
Advanced Materials 2022
DOI
Xavier Gonze,
Benjamin Seddon,
James A. Elliott,
Christian Tantardini,
Alexander V. Shapeev
:
Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach
Journal of Chemical Theory and Computation 2022
ARKIV /
DOI
Christian Tantardini,
Faridun N. Jalolov,
Alexander G. Kvashnin
:
Crystal Structure Evolution of Fluorine under High Pressure
Journal of Physical Chemistry C 2022
ARKIV /
DOI
Christian Tantardini,
Alexander G. Kvashnin,
Davide Ceresoli
:
GIPAW Pseudopotentials of d Elements for Solid-State NMR
Ksenia Babina,
Maria Polyakova,
Inna Sokhova,
Vladlena Doroshina,
Alexandr Zaytsev,
Elena E. Nikonova
m.fl.:
Translucency and Color Stability of a Simplified Shade Nanohybrid Composite after Ultrasonic Scaling and Air-Powder Polishing