Research
Research
Research
Research
6,981+ open-access research outputs.
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensiona…
The equation of state and, more generally, the thermodynamics of the Lennard-Jones fluid have long served as a benchmark problem in the statistical theory of fluids. Among available theoretical approa…
Platinum (Pt) is widely used for carrier-lifetime control in silicon power devices, yet the microscopic nonradiative recombination mechanism of the substitutional platinum ($\text{Pt}_\text{Si}$) dopa…
Kohn-Sham (KS) eigenvalues are routinely compared with angle-resolved photoemission (ARPES) and used as input for many-body methods, yet density functional theory (DFT) assigns them no physical meanin…
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) d…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simul…
Among the group-IV vacancy color centers in diamond, the SnV holds promise for photonics based quantum applications. In this work, the Tin-Vacancy (SnV) zero-phonon line (ZPL) and its pressure coeffic…
DRACuLA (Detector irRAdiation Cryogenic faciLity for Astrophysics) is a mobile dilution refrigerator platform developed at the Institut d'Astrophysique Spatiale (IAS) to expose sub-Kelvin detectors to…
The magnetic excitation spectrum of itinerant magnets exhibits rich and complex spectral features that often complicate interpretation of the underlying physics. For perturbations in the long waveleng…
We introduce the concept of Hamiltonian potential variables to map Hamiltonian operators into symplectic operators in a dual space. This generalises the classical trick of switching to a potential var…
In this article, we prove that the quantum $f$-divergence between two normal states on a semifinite von~Neumann algebra is equal to the classical $f$-divergence between two corresponding classical sta…
Polar metals and noncentrosymmetric superconductors are exceptionally rare, yet their broken inversion symmetry can give rise to emergent electronic phenomena including mixed singlet-triplet supercond…
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 sites associated wi…
We introduce a parameter estimation method that utilizes microscopic data, specifically averages and correlations of selected microscopic observables, to determine the parameters of a stochastic diffe…
Turbulent thermal convection governs heat transport in systems ranging from stellar interiors to industrial heat exchangers. Two-dimensional Rayleigh-B\'enard convection serves as a paradigm for these…
We study the navigation of a self-propelled inertial particle in two-dimensional Rayleigh--B\'enard convection at Prandtl number $Pr = 0.71$ and cell aspect ratio $\Gamma = 4$ for Rayleigh numbers $Ra…
This study numerically investigates two-dimensional Rayleigh-Benard convection subjected to horizontal oscillation of the bottom plate, with Prandtl number Pr=4.3, Rayleigh numbers Ra ranging from 5e6…
We investigate the localized-electron character of the Mott-insulating phase in A$_3$C$_{60}$ using a single-site multiorbital electron model coupled to anisotropic molecular vibrations (Jahn--Teller …
We present three-dimensional direct numerical simulations of turbulent Rayleigh-B\'enard convection in a closed rectangular box whose width $L_y$ and length $L_x$ are 0.8 and 2.4 times the height $H$,…
We report on the GPU porting of the Abinit high-performance simulation code for plane-wave DFT calculations. Large-scale electronic structure calculations require computing the electronic wave functio…
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