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The emergence of high transition temperature (Tc) superconductivity in strongly correlated materials remains a major unsolved problem in physics. High-Tc materials, such as cuprates, are generally complex and not easily tunable, making…
The magnetic ground states of $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ with $R=$ Pr, Gd, Ho, and Er, as well as $A=$ Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT).…
The recently synthesized $\eta$-carbide-type superconductors exhibit large critical fields. A notable example is Ti$_4$Ir$_2$O, for which the upper critical field strongly violates the Pauli paramagnetic limit, behavior that is unusual for…
The discovery of superconductivity (SC) with critical temperature $T_c$ above the boiling point of liquid nitrogen in pressurized La$_3$Ni$_2$O$_{7}$ has sparked a surge of exploration of high-$T_c$ superconductors in the Ruddlesden-Popper…
Rabi oscillations have long been thought to be out of reach in simulations using time-dependent density functional theory (TDDFT), a prominent symptom of the failure of the adiabatic approximation for non-perturbative dynamics. We present a…
A complex carbide Ta$_{2}$S$_{2}$C consists of van der Waals (vdw)-bonded layers with a stacking sequence $...$ C-Ta-S-vdw-S-Ta-C- $...$ along the c axis. The magnetic properties of this compound have been studied from DC and AC magnetic…
We analyze the influence of unconventional superconductivity on crystalline electric field (CEF) excitations of rare earth ions in novel superconductors. We show that resonant magnetic excitations of the conduction electrons that have been…
The interplay between magnetism and superconductivity is one of the dominant themes in the study of unconventional superconductors, such as high-Tc cuprates, iron pnictides and heavy fermions. In such systems, the same d- or f-electrons…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
The transverse spin fluctuations are introduced to the density functional theory for superconductors (SCDFT). Paramagnons are treated within the random phase approximation and assumed to be the same for the normal and superconducting state.…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…
As a universal quantum mechanical approach to the dynamical many-body problem, the time-dependent density functional theory (TDDFT) might be inadequate to describe crucial observables that rely on two-body evolution behavior, like the…
Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the…
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…
Spin-flip scattering from magnetic impurities has a strong pair-breaking effect in $s$-wave superconductors where increasing the concentration of impurities rapidly destroys superconductivity. For small Kondo temperature $T_K$ the…
While great scientific efforts focus on the synthesis and studies of near-room-temperature (NRT) superconductors exhibited record superconducting transition temperatures (for instance, laser annealed H3S, LaH10 and YHn (n = 4,6,7,9) with Tc…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
We report magnetic field dependent magnetization and microwave impedance measurements on a MgB2 superconductor prepared by high pressure synthesis. We find that the upper critical field is linearly dependent on temperature near Tc and the…
The physical analysis of condensed matter systems can be difficult due to strong coupling, but the mathematical context of the AdS/CFT correspondence enables non-perturbative descriptions in terms of dual weakly coupled systems. This brief…