[HTML][HTML] Siesta: Recent developments and applications
A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …
Linear scaling electronic structure methods
Methods exhibiting linear scaling with respect to the size of the system, the so-called O (N)
methods, are an essential tool for the calculation of the electronic structure of large systems …
methods, are an essential tool for the calculation of the electronic structure of large systems …
Strain-induced gap modification in black phosphorus
The band structure of single-layer black phosphorus and the effect of strain are predicted
using density functional theory and tight-binding models. Having determined the localized …
using density functional theory and tight-binding models. Having determined the localized …
Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Site Catalysts for CO2 Reduction
The highly active and selective carbon dioxide reduction reaction (CO2RR) can generate
valuable products such as fuels and chemicals and reduce the emission of greenhouse …
valuable products such as fuels and chemicals and reduce the emission of greenhouse …
Robust carbon dioxide reduction on molybdenum disulphide edges
Electrochemical reduction of carbon dioxide has been recognized as an efficient way to
convert carbon dioxide to energy-rich products. Noble metals (for example, gold and silver) …
convert carbon dioxide to energy-rich products. Noble metals (for example, gold and silver) …
Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors
We report first principles calculations of the electronic structure of monolayer 1H-MX 2 (M=
Mo, W; X= S, Se, Te), using the pseudopotential and numerical atomic orbital basis sets …
Mo, W; X= S, Se, Te), using the pseudopotential and numerical atomic orbital basis sets …
The SIESTA method for ab initio order-Nmaterials simulation
We have developed and implemented a selfconsistent density functional method using
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …
standard norm-conserving pseudopotentials and a flexible, numerical linear combination of …
Density-functional method for nonequilibrium electron transport
We describe an ab initio method for calculating the electronic structure, electronic transport,
and forces acting on the atoms, for atomic scale systems connected to semi-infinite …
and forces acting on the atoms, for atomic scale systems connected to semi-infinite …
Ab initio modeling of quantum transport properties of molecular electronic devices
J Taylor, H Guo, J Wang - Physical Review B, 2001 - APS
We report on a self-consistent ab initio technique for modeling quantum transport properties
of atomic and molecular scale nanoelectronic devices under external bias potentials. The …
of atomic and molecular scale nanoelectronic devices under external bias potentials. The …
Atomic-scale lightning rod effect in plasmonic picocavities: A classical view to a quantum effect
Plasmonic gaps are known to produce nanoscale localization and enhancement of optical
fields, providing small effective mode volumes of about a few hundred nm3. Atomistic …
fields, providing small effective mode volumes of about a few hundred nm3. Atomistic …