Welcome to the Timrov Research Group
Our group is part of the Laboratory for Materials Simulations (LMS) at the Paul Scherrer Institute (PSI) in Switzerland.
We develop and apply cutting-edge theoretical and computational methods to discover, design, and understand novel materials. By combining fundamental laws of quantum mechanics with advanced first-principles atomistic simulations, we aim to address pressing challenges in energy technologies, magnetism, and beyond.
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Core interests
Fields of expertise
- Energy materials – from Li-ion and Na-ion batteries to emerging sustainable solutions
- Magnetic materials – with a focus on unconventional states such as altermagnets and their exotic excitations
- Complex quantum materials – including strongly correlated systems, where new physics emerges
- Machine learning – development and application of ML methods that achieve first-principles accuracy
- First-principles methodologies – development and implementation of open-source electronic-structure codes to serve the broader community
Fields of expertise
Theoretical and computational condensed matter physics
Methodological developments in first-principles approaches
Density Functional Theory (DFT), Density Functional Perturbation Theory (DFPT), Time-Dependent DFPT (TDDFPT)
Beyond standard DFT: DFT+U, DFT+U+V, etc.
Excitations in materials: phonons, plasmons, magnons, spin–orbit effects, and electron–phonon/magnon–phonon interactions
Strongly-correlated and low-dimensional materials
Materials for energy storage and conversion (Li-ion, Na-ion, next-generation batteries)
Magnetism and spintronics (with emphasis on altermagnetism and chiral magnons)
Computational spectroscopy: inelastic neutron scattering (INS), X-ray photoelectron spectroscopy (XPS), X-ray absorption near edge structure (XANES), electron energy loss spectroscopy (EELS), nuclear magnetic resonance (NMR), and beyond
Machine learning and AI
and much more...
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