7 papers
Photoinduced orbital polarization and Jahn-Teller effect in RNiO
Sangeeta Rajpurohit, Sheikh Rubaiat Ul Haque, Aaron M. Lindenberg +2
The orbital degree of freedom in rare-earth nickelates is typically inactive across the temperature-driven metal-insulator transition, where the system develops two inequivalent Ni…
Dynamics of ballistic photocurrents driven by Coulomb scattering
Liang Z. Tan, Xavier Andrade, Sangeeta Rajpurohit +2
First principles real-time time dependent density functional theory (rt-TDDFT) calculations reveal the existence of ballistic photocurrents generated by Coulomb scattering, which h…
Optical control of spin-splitting in an altermagnet
Sangeeta Rajpurohit, Revsen Karaalp, Yuan Ping +3
Manipulating and controlling the band structure and the spin-splitting in the newly discovered class of magnetic materials known as 'altermagnets' is highly desirable for their app…
SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations
Xavier Andrade, Jacopo Simoni, Yuan Ping +2
The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the ha…
Terahertz field-induced giant symmetry modulations in a van der Waals antiferromagnet
Sheikh Rubaiat Ul Haque, Martin J. Cross, Sangeeta Rajpurohit +19
Strong-field terahertz (THz) excitations enable dynamic control over electronic, lattice and symmetry degrees of freedom in quantum materials. Here, we uncover pronounced terahertz…
Spin non-Collinear Real-Time Time-Dependent Density-Functional Theory and Implementation in the Modern GPU-Accelerated INQ code
Jacopo Simoni, Xavier Andrade, Wuzhang Fang +4
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-depe…