JDFTx: software for joint density-functional theory

Abstract

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs. This code hosts the development of joint density-functional theory (JDFT) that combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.

9 pages, 3 figures, 2 code listings

References in corpus (29)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Maximally-localized generalized Wannier functions for composite energy bands
• Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
• Maximally-localized Wannier functions for entangled energy bands
• Pseudopotentials for high-throughput DFT calculations
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• Libxc: a library of exchange and correlation functionals for density functional theory
• Revised self-consistent continuum solvation in electronic-structure calculations
• Grand canonical electronic density-functional theory: algorithms and applications to electrochemistry
• Joint Density-Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge
• Nanoscale Imaging of Lithium Ion Distribution During In Situ Operation of Battery Electrode and Electrolyte
• The charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model
• The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
• Ab initio phonon coupling and optical response of hot electrons in plasmonic metals
• Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
• Ideal regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: towards chemical accuracy in non-trivial systems
• Experimental and ab initio ultrafast carrier dynamics in plasmonic nanoparticles
• Evaluating continuum solvation models for the electrode-electrolyte interface: challenges and strategies for improvement
• New Algebraic Formulation of Density Functional Calculation
• Joint density-functional theory for electronic structure of solvated systems
• Spicing up continuum solvation models with SaLSA: the spherically-averaged liquid susceptibility ansatz
• Partial oxidation of Step-Bound Water Leads to Anomalous pH Effects on Metal Electrode Step-Edges
• Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water
• A computationally efficacious free-energy functional for studies of inhomogeneous liquid water
• Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models
• A recipe for free-energy functionals of polarizable molecular fluids
• Band offsets at the crystalline/amorphous silicon interface from first-principles
• Framework for solvation in quantum Monte Carlo

Cited by in corpus (54)

• Ultrafast Studies of Hot-Hole Dynamics in Au/p-GaN Heterostructures
• A general framework for scintillation in nanophotonics
• Hot Carrier Dynamics in Photoexcited Gold Nanostructures: Role of Interband Excitations and Evidence for Ballistic Transport
• Lead-Related Quantum Emitters in Diamond
• Hot carrier dynamics in plasmonic transition metal nitrides
• First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies
• Dynamics and Spin-Valley Locking Effects in Monolayer Transition Metal Dichalcogenides
• Fundamental Principles for Calculating Charged Defect Ionization Energies in Ultrathin Two-Dimensional Materials
• Improving Accuracy of Electrochemical Capacitance and Solvation Energetics in First-Principles Calculations
• $\text{Ab Initio}$ Mismatched Interface Theory of Graphene on $\alpha$-RuCl${}_3$: Doping and Magnetism
• Ultracold electrons via Near-Threshold Photoemission from Single-Crystal Cu(100)
• Spin-phonon relaxation from a universal \emph{ab initio} density-matrix approach
• Microscopic Origins of Hydrodynamic Transport in Type-II Weyl Semimetal WP${}_2$
• A single-crystal alkali antimonide photocathode: high efficiency in the ultra-thin limit
• Uncovering Electron-Phonon Scattering and Phonon Dynamics in Type-I Weyl Semimetals
• Transport of hot carriers in plasmonic nanostructures
• Evidence for dominant phonon-electron scattering in Weyl semimetal WP${}_2$
• Ultralow Electron-Surface Scattering in Nanoscale Metals Leveraging Fermi Surface Anisotropy
• Electrochemical Capacitance of CO-terminated Pt(111) is Dominated by CO-Solvent Gap
• Unconventional Nonlocal Relaxation Dynamics in a Twisted Graphene Moire Superlattice
• Analysis of Magnetic Vortex Dissipation in Sn-Segregated Boundaries in Nb${}_3$Sn Superconducting RF Cavities
• Optoelectronic Response of Type-I Weyl Semimetals TaAs and NbAs from First Principles
• Ab initio Ultrafast Spin Dynamics in Solids
• Interfacial water asymmetry at ideal electrochemical interfaces
• Substrate effects on charged defects in two-dimensional materials
• $\text{Ab Initio}$ Study of Antisite Defects in Nb${}_3$Sn: Phase Diagram and Impact on Superconductivity
• Plasmonics in Argentene
• Surface-dominated conductance scaling in Weyl semimetal NbAs
• Deep subwavelength thermal switch via resonant coupling in monolayer hexagonal boron nitride
• Sondheimer oscillations as a probe of non-ohmic flow in type-II Weyl semimetal WP${}_2$
• $\text{Ab Initio}$ Theory of the Impact from Grain Boundaries and Substitutional Defects on Superconducting Nb${}_3$Sn
• Anisotropic phonon-mediated electronic transport in chiral Weyl semimetals
• Strong-coupling phases of trions and excitons in electron-hole bilayers at commensurate densities
• Giant Spin Lifetime Anisotropy and Spin-Valley Locking in Silicene and Germanene from First-Principles Density-Matrix Dynamics
• Circular Dichroism of Crystals from First Principles
• Quantum-mechanical effects in photoluminescence from thin crystalline gold films
• Atomically smooth films of CsSb: a chemically robust visible light photocathode
• Electric fields and substrates dramatically accelerate spin relaxation in graphene
• Anisotropic Scattering in Goniopolar Metal NaSn${}_2$As${}_2$
• Finite-size effects of electron transport in PdCoO${}_2$
• A Theoretical Investigation of Charge Density Wave Instability in CuS${}_2$
• Fermi surface anisotropy in plasmonic metals increases the potential for efficient hot carrier extraction
• Theoretical study on hot-carrier generation, transport and injection in TiN/TiO${}_2$ junction
• Ab initio many-body photoemission theory of transverse energy distribution of photoelectrons: PbTe(111) as a case study with experimental comparisons
• Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
• A fully ab initio approach to inelastic atom-surface scattering
• Inverse Ising effect and Ising magnetoresistance
• Density functional calculations of atomic structure, charging effect, and static dielectric constant of two-dimensional systems based on B-splines
• Magnetic-field dependence of spin-phonon relaxation and dephasing due to g-factor fluctuations from first principles
• Predicting and understanding diffusion lengths and lifetimes in solids via a many-body \textit{ab initio} method: The role of coupled dynamics
• Uncoupling System and Environment Simulation Cells for Fast-Scaling Modeling of Complex Continuum Embeddings
• Electron-phonon origins of unconventional resistivity in moderately correlated perovskite oxides
• eminus -- Pythonic electronic structure theory
• Anisotropic hot carrier relaxation mediated by electron phonon scattering in TiN thin films