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density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1

From the 1 of 21 linked papers with an AI index.

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20062026
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations · 37.3k across the 20 of their papers we have counts for

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physics.optics2026

Surface-exciton enhanced SHG response in few-layer 2H-TMDC

H. Hübschmann, G. Berth, M. Groll +6

We explore the nonlinear optical properties of few-layer MoS2 by means of polarization and laser-power-dependent measurements as well as ab initio techniques. While for even layer…

physics.optics2021★ 9 cited

Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate

Agnieszka L. Kozub, Arno Schindlmayr, Uwe Gerstmann +1

Density-functional theory within a Berry-phase formulation of the dynamical polarization is used to determine the second-order susceptibility of lithium niobate (LiNbO$_3…