ATK-ForceField: a new generation molecular dynamics software package

Schneider, Julian; Hamaekers, Jan; Chill, Samuel T.; Smidstrup, Søren; Bulin, Johannes; Thesen, Ralph; Blom, Anders; Stokbro, Kurt

doi:10.1088/1361-651x/aa8ff0

Cited by 98 publications

(76 citation statements)

References 107 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Phonon energies and polarization vectors have been calculated from either DFT or from classical force field potentials [30] (details will be provided for each studied system). In the case of MD simulations we only use the classical potentials.…”

Section: Methods and Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions

et al. 2017

Self Cite

View full text Add to dashboard Cite

We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent transmission from which we evaluate the mobility. We validate our approach by comparing to mobilities and conductivies obtained by the Boltzmann transport equation (BTE) for different bulk and one-dimensional systems. For bulk silicon and gold we successfully compare against experimental values. We discuss limitations and advantages of each of the computational approaches.

show abstract

Section: Methods and Resultsmentioning

confidence: 99%

“…2, the atoms are allowed to move according to a molecular dynamics simulation. For all the calculations presented in this paper, the MD simulations are performed using classical potentials which make the calculations very efficient [30]. For the SiNW and bulk Si MD calculations we apply a Tersoff potential [31].…”

Section: A Md-landauer Approachmentioning

confidence: 99%

Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions

et al. 2017

Self Cite

View full text Add to dashboard Cite

show abstract

“…With these parameters we obtain an indirect band gap of 1.135 eV for pristine silicon (neglecting zero-point motion). All phonon calculations were performed using Tersoff potentials [33,34]. Electronic doping was included by adding a charge fixed at the position of every silicon atom in the structure, as in previous work [35].…”

Section: Methodsmentioning

confidence: 99%

Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices

et al. 2018

Self Cite

View full text Add to dashboard Cite

We present a straightforward and computationally cheap method to obtain the phonon-assisted photocurrent in large-scale devices from first-principles transport calculations. The photocurrent is calculated using the nonequilibrium Green's function with light-matter interaction from the first-order Born approximation, while electron-phonon coupling (EPC) is included through special thermal displacements. We apply the method to a silicon solar-cell device and demonstrate the impact of including EPC in order to properly describe the current due to the indirect band-to-band transitions. The first-principles results are successfully compared to experimental measurements of the temperature and light-intensity dependence of the open-circuit voltage of a silicon photovoltaic module. Our calculations illustrate the pivotal role played by EPC in photocurrent modeling to avoid underestimation of the open-circuit voltage, shortcircuit current, and maximum power. This work represents a recipe for computational characterization of future photovoltaic devices including the combined effects of light-matter interaction, phonon-assisted tunneling, and the device potential at finite bias from the level of first-principles simulations.

show abstract

“…It is important to realize that the simulation methods 20 OpenMX 21 ATK-PlaneWave Pseudopotential DFT using PW basis 2016 VASP, 22 Quantum ESPRESSO 23 ATK-SE Semi-empirical TB methods 24 2010 DFTB+, 25 NEMO, 26 OMEN 27 ATK-ForceField All types of empirical force fields 28 2014 LAMMPS, 29 showing the total number of molecular dynamics steps performed in 24 hours (# MD steps) against system size (# atoms) for amorphous Al2O3 with constant density. Each step includes evaluation of the total energy and atomic forces.…”

mentioning

confidence: 99%

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Smidstrup¹,

Markussen²,

Vancraeyveld³

et al. 2019

J. Phys.: Condens. Matter

Self Cite

1,119

662

View full text Add to dashboard Cite

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously presented, the purpose of this paper is to give a general overview of the platform. The QuantumATK simulation engines enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations. Density functional theory is implemented using either a plane-wave basis or expansion of electronic states in a linear combination of atomic orbitals. The platform includes a long list of advanced modules, including Green's-function methods for electron transport simulations and surface calculations, first-principles electron-phonon and electron-photon couplings, simulation of atomic-scale heat transport, ion dynamics, spintronics, optical properties of materials, static polarization, and more. Seamless integration of the different simulation engines into a common platform allows for easy combination of different simulation methods into complex workflows. Besides giving a general overview and presenting a number of implementation details not previously published, we also present four different application examples. These are calculations of the phonon-limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model simulation of lithium ion drift through a battery cathode in an external electric field, and electronic-structure calculations of the composition-dependent band gap of SiGe alloys.

show abstract

ATK-ForceField: a new generation molecular dynamics software package

Cited by 98 publications

References 107 publications

Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions

Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions

Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Contact Info

Product

Resources

About