Zobrazeno 1 - 10
of 146
pro vyhledávání: '"Tantardini, Christian"'
Autor:
Kotykhov, Alexey S., Gubaev, Konstantin, Sotskov, Vadim, Tantardini, Christian, Hodapp, Max, Shapeev, Alexander V., Novikov, Ivan S.
We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of our method consists in fitting mMTP to magnetic forces (negative derivat
Externí odkaz:
http://arxiv.org/abs/2405.07069
Transition-metal compounds represent a fascinating playground for exploring the intricate relationship between structural distortions, electronic properties, and magnetic behaviour, holding significant promise for technological advancements. Among th
Externí odkaz:
http://arxiv.org/abs/2404.19343
Publikováno v:
Phys. Rev. B 109, 014317 (2024/01/30)
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional theory, t
Externí odkaz:
http://arxiv.org/abs/2402.09806
Autor:
Bjørgve, Magnar, Tantardini, Christian, Jensen, Stig Rune, S., Gabriel A. Gerez, Wind, Peter, Eikås, Roberto Di Remigio, Dinvay, Evgueni, Frediani, Luca
Publikováno v:
J. Chem. Phys. 160, 162502 (2024)
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 waves. In addition to their numerical advantages (high precision, loc
Externí odkaz:
http://arxiv.org/abs/2402.08377
The many-body wave function of an $N$-electron system within a relativistic framework can be described by the Dirac equation. Unfortunately, the Dirac operator $\hat{\mathfrak{D}}$ is unbounded and in case we would describe anions we will observe the
Externí odkaz:
http://arxiv.org/abs/2311.03290
Autor:
Brakestad, Anders, Jensen, Stig Rune, Tantardini, Christian, Pitteloud, Quentin, Wind, Peter, Uzulis, Janis, Gulans, Andris, Hopmann, Kathrin Helen, Frediani, Luca
Publikováno v:
J. Chem. Theory Comput. 20, 2, 728 (2024)
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 effect are strongest in the nuclear region, where the description of ele
Externí odkaz:
http://arxiv.org/abs/2310.02149
Publikováno v:
ACS Omega 9, 4, 4594 (2024)
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. In this study, we have developed an enhanced model that describes swi
Externí odkaz:
http://arxiv.org/abs/2309.16209
Autor:
Tantardini, Christian, Eikås, Roberto Di Remigio, Bjørgve, Magnar, Jensen, Stig Rune, Frediani, Luca
Publikováno v:
J. Chem. Theory Comput. 20, 2, 882 (2024)
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of $f$-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum chemical method
Externí odkaz:
http://arxiv.org/abs/2309.16183
Autor:
Tantardini, Christian, Iliaš, Miroslav, Giantomassi, Matteo, Kvashnin, Alexander G., Pershina, Valeria, Gonze, Xavier
Publikováno v:
Computer Physics Communications, 295, 109002 (2024)
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 materials with heavy elements, beyond the stable isotopes of lead, as most
Externí odkaz:
http://arxiv.org/abs/2309.02729
Autor:
Tantardini, Christian, Zakaryan, Hayk A., Han, Zhong-Kang, Altalhi, Tariq, Levchenko, Sergey V., Kvashnin, Alexander G., Yakobson, Boris I.
Hardness is a materials' property with implications in several industrial fields, including oil and gas, manufacturing, and others. However, the relationship between this macroscale property and atomic (i.e., microscale) properties is unknown and in
Externí odkaz:
http://arxiv.org/abs/2304.12880