Quantum ESPRESSO toward the exascale
Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
Advanced capabilities for materials modelling with Quantum ESPRESSO
Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …
simulations of materials using state-of-the-art electronic-structure techniques, based on …
[HTML][HTML] From density response to energy functionals and back: An ab initio perspective on matter under extreme conditions
Energy functionals serve as the basis for different models and methods in quantum and
classical many-particle physics. Arguably, one of the most successful and widely used …
classical many-particle physics. Arguably, one of the most successful and widely used …
Screening of excitons by organic cations in quasi-two-dimensional organic–inorganic lead-halide perovskites
Interlayer organic cations in quasi-two-dimensional halide perovskites are a versatile tuning
vehicle for the optoelectronic properties of these complex systems, but chemical intuition for …
vehicle for the optoelectronic properties of these complex systems, but chemical intuition for …
How to identify plasmons from the optical response of nanostructures
A promising trend in plasmonics involves shrinking the size of plasmon-supporting
structures down to a few nanometers, thus enabling control over light–matter interaction at …
structures down to a few nanometers, thus enabling control over light–matter interaction at …
Tuning the optoelectronic properties of two-dimensional hybrid perovskite semiconductors with alkyl chain spacers
Layered two-dimensional organo-metal halide perovskites are currently in the limelight,
largely because their versatile chemical composition offers the promise of tunable …
largely because their versatile chemical composition offers the promise of tunable …
2D Cu (I)-I Coordination Polymer with Smart Optoelectronic Properties and Photocatalytic Activity as a Versatile Multifunctional Material
M Murillo, R Wannemacher… - Inorganic …, 2023 - ACS Publications
This work presents two isostructural Cu (I)-I 2-fluoropyrazine (Fpyz) luminescent and
semiconducting 2D coordination polymers (CPs). Hydrothermal synthesis allows the growth …
semiconducting 2D coordination polymers (CPs). Hydrothermal synthesis allows the growth …
Generalization of dielectric-dependent hybrid functionals to finite systems
The accurate prediction of electronic and optical properties of molecules and solids is a
persistent challenge for methods based on density functional theory. We propose a …
persistent challenge for methods based on density functional theory. We propose a …
Enhancing the photocatalytic hydrogen generation performance and strain regulation of the vertical GeI 2/C 2 N van der Waals heterostructure: insights from first …
A suitable electronic structure and efficient charge separation are significant for the
performance of photocatalytic water splitting. Herein, we have designed a two-dimensional …
performance of photocatalytic water splitting. Herein, we have designed a two-dimensional …
Molecular Design of Three-Dimensional Metal-Free A(NH4)X3 Perovskites for Photovoltaic Applications
The intense research activities on the hybrid organic–inorganic perovskites (HOIPs) have
led to the greatly improved light absorbers for solar cells with high power conversion …
led to the greatly improved light absorbers for solar cells with high power conversion …