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

Abstract

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.

Submitted to Journal of Physics: Condensed Matter

References in corpus (49)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• BoltzTraP. A code for calculating band-structure dependent quantities
• Density functional method for nonequilibrium electron transport
• PLUMED 2: New feathers for an old bird
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Spontaneous polarization and piezoelectric constants of III-V nitrides
• Graphene photodetectors for high-speed optical communications
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Pseudopotentials for high-throughput DFT calculations
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
• Libxc: a library of exchange and correlation functionals for density functional theory
• Surface energies, work functions, and surface relaxations of low index metallic surfaces from first-principles
• An approximation to density functional theory for an accurate calculation of band-gaps of semiconductors
• Improved initial guess for minimum energy path calculations
• First-principles Green's-function method for surface calculations: a pseudopotential localized basis set approach
• General Green's function formalism for transport calculations with spd-Hamiltonians and giant magnetoresistance in Co and Ni based magnetic multilayers
• First-principles method for electron-phonon coupling and electron mobility: Applications to 2D materials
• Giant Seebeck coefficient in semiconducting single-wall carbon nanotube film
• General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and non-equilibrium Green's function
• Efficient implementation of the nonequilibrium Green function method for electronic transport calculations
• Semi-Empirical Model for Nano-Scale Device Simulations
• Adaptively Compressed Exchange Operator
• First-principles Analysis of Photo-current in Graphene PN Junctions
• ATK-ForceField: A New Generation Molecular Dynamics Software Package
• Current-induced atomic dynamics, instabilities, and Raman signals: Quasi-classical Langevin equation approach
• Method for determining optimal supercell representation of interfaces
• Efficient first-principles calculation of phonon assisted photocurrent in large-scale solar cell devices
• First-Principles Electron Transport with Phonon Coupling: Large-Scale at Low Cost
• Efficient wave function matching approach for quantum transport calculations
• Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation
• Generalized phonon-assisted Zener tunneling in indirect semiconductors with non-uniform electric fields : a rigorous approach
• Current-induced forces: a simple derivation
• Modeling lithium-ion solid-state electrolytes with a pinball model
• Electron-phonon scattering from Green's function transport combined with Molecular Dynamics: Applications to mobility predictions
• Finite-bias electronic transport of molecules in water solution
• Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides
• Interface band gap narrowing behind open circuit voltage losses in Cu${}_2$ZnSnS${}_4$ solar cells
• Flexural phonon scattering induced by electrostatic gating in graphene
• First-principles quantum transport modeling of spin-transfer and spin-orbit torques in magnetic multilayers
• Compositional bowing of band energies and their deformation potentials in strained InGaAs ternary alloys: a first-principles study
• Field effect in stacked van der Waals heterostructures: Stacking sequence matters
• Design of Atomically Precise Nanoscale Negative Differential Resistance Devices
• Giant interfacial perpendicular magnetic anisotropy in Fe/CuIn${}_{1-x}$Ga${}_x$Se${}_2$ beyond Fe/MgO
• Analysis of estimators for adaptive Kinetic Monte Carlo

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