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RESEARCH INTERESTS
solar cells and lasers
excitons, light polarization, opto-electronic devices
electronic transport, superconductivity, strong correlations
phonons, phase transitions
2D materials (TMDs, MXenes), perovskites, GaN, quantum wells
spintronic and thermoelectric properties
Wannier functions, Berry phases, topological insulators
Methods improvement and codes development
USED COMPUTER CODES
QUANTUM ESPRESSO, Wannier90, YAMBO, pythTB, SIESTA, MOLCAS, Gaussian, Turbomole
Implementation of the pSIC method to Quantum ESPRESSO (Download)
METHODS
DFT, DFT+U, hybrid DFT, pseudopotential self-interaction correction (pSIC)
GW, Bethe-Salpeter equation, magnetic circular dichroism
Maximally localized Wannier functions (MLWFs)
Post-Wannier Berry-phase based: AHC, SHC, topological invariants
Post-Wannier: thermoelectrics, ballistic conductance, I-V curves
GIPAW (ESR g-factors)
phonons: DFPT, quasi harmonic approximation (QHA), frozen phonon, anharmonic phonons
phase transitions, simulations of XANES
superconductivity: SC-DFT, electron-phonon coupling, spin-fluctuations
Quantum chemistry: HF, MC SCF, CAS SCF, MP2, coupled cluster
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