[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 …
Atomistic modeling of electrocatalysis: Are we there yet?
Electrified interfaces play a prime role in energy technologies, from batteries and capacitors
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
We present an efficient implementation of a surface Green's-function method for atomistic
modeling of surfaces within the framework of density functional theory using a …
modeling of surfaces within the framework of density functional theory using a …
Edge-modified phosphorene nanoflake heterojunctions as highly efficient solar cells
We propose to use edge-modified phosphorene nanoflakes (PNFs) as donor and acceptor
materials for heterojunction solar cells. By using density functional theory based …
materials for heterojunction solar cells. By using density functional theory based …
Challenges in large scale quantum mechanical calculations
During the past decades, quantum mechanical methods have undergone an amazing
transition from pioneering investigations of experts into a wide range of practical …
transition from pioneering investigations of experts into a wide range of practical …
Accurate and efficient linear scaling DFT calculations with universal applicability
Density functional theory calculations are computationally extremely expensive for systems
containing many atoms due to their intrinsic cubic scaling. This fact has led to the …
containing many atoms due to their intrinsic cubic scaling. This fact has led to the …
Large-scale materials modeling at quantum accuracy: Ab initio simulations of quasicrystals and interacting extended defects in metallic alloys
Ab initio electronic-structure has remained dichotomous between achievable accuracy and
length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to …
length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to …
RESCU: A real space electronic structure method
In this work we present RESCU, a powerful MATLAB-based Kohn–Sham density functional
theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure …
theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure …