Research
Research
Research
Research
3,977+ 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…
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…
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…
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…
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 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 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…
Our goal in this paper is twofold. First, we characterize the class of pairwise interactions for which the Seidl conjecture on the structure of optimal plans for the symmetric multimarginal optimal tr…
We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. …
We present a systematic study of the electronic structure of strained La$_3$Ni$_2$O$_7$ thin films. We show that biaxial compressive strain mainly elongates the outer apical Ni-O bond while leaving th…
"Hidden" phases, generated using ultrafast laser pulses (few hundred femtoseconds), with properties distinct from thermodynamic equilibrium, are appealing for technologies because they can be long-liv…
The $n = 1$ Ruddlesden-Popper titanates, NaRTiO$_{4}$ (R = rare-earth), exhibit a structural behaviour where non-centrosymmetry is driven by cooperative oxygen octahedral rotations (OORs) rather than …
It's a bit tedious, but as John Doe and Jean Roe have insisted on offering further comments on our comprehensive refutation of the former's already tiringly obstinate advances, we feel compelled to re…
This whitepaper seeks to elucidate implications that the capabilities of developing quantum architectures have on blockchain vulnerabilities and mitigation strategies. First, we provide new resource e…
We present a sparse convex-relaxation framework for estimating effective local scaling exponents from short boundary-anchored velocity-increment profiles ($N\approx40$). The detector solves an $\ell_1…
The confinement of electronic wavefunctions in momentum space can give rise to flat electronic bands, where the quenching of kinetic energy enhances the density of states and amplifies interaction eff…
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