SALMON: Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience

Abstract

SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience, http://salmon-tddft.jp) is a software package for the simulation of electron dynamics and optical properties of molecules, nanostructures, and crystalline solids based on first-principles time-dependent density functional theory. The core part of the software is the real-time, real-space calculation of the electron dynamics induced in molecules and solids by an external electric field solving the time-dependent Kohn-Sham equation. Using a weak instantaneous perturbing field, linear response properties such as polarizabilities and photoabsorptions in isolated systems and dielectric functions in periodic systems are determined. Using an optical laser pulse, the ultrafast electronic response that may be highly nonlinear in the field strength is investigated in time domain. The propagation of the laser pulse in bulk solids and thin films can also be included in the simulation via coupling the electron dynamics in many microscopic unit cells using Maxwell's equations describing the time evolution of the electromagnetic fields. The code is efficiently parallelized so that it may describe the electron dynamics in large systems including up to a few thousand atoms. The present paper provides an overview of the capabilities of the software package showing several sample calculations.

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Cited by in corpus (45)

• Many-body perturbation theory calculations using the yambo code
• Time-dependent density functional theory for interaction of ultrashort light pulse with thin materials
• Semiconductor-Bloch Formalism: Derivation and Application to High-Harmonic Generation from Dirac Fermions
• Time-dependent density functional theory for a unified description of ultrafast dynamics: pulsed light, electrons, and atoms in crystalline solids
• Energy transfer from intense laser pulse to dielectrics in time-dependent density functional theory
• Dynamic of Single Molecules in Collective Light-Matter States from First Principles
• Cooperative evolution of intraband and interband excitations for high harmonic generation in strained MoS2
• Determining the optimum thickness for high harmonic generation from nanoscale thin films: an ab initio computational study
• A Shortcut to Self-Consistent Light-Matter Interaction and Realistic Spectra from First-Principles
• Propagation of maximally localized Wannier functions in real-time TDDFT
• First-principles study of ultrafast and nonlinear optical properties of graphite thin films
• Nonlinear polarization evolution using time-dependent density functional theory
• Dialogue on analytical and ab initio methods in attoscience
• High order harmonic generation in semiconductors driven at near- and mid-IR wavelengths
• A theoretical approach for electron dynamics and ultrafast spectroscopy
• Time-dependent extension of the self-consistent band theory for neutron star matter: Anti-entrainment effects in the slab phase
• Valley polarization control in WSe2 monolayer by a single-cycle laser pulse
• Origins of electromagnetic radiation from spintronic terahertz emitters: A time-dependent density functional theory plus Jefimenko equations approach
• Efficient parallel strategy for molecular plasmonics -- a numerical tool for integrating Maxwell-Schrodinger equations in three dimensions
• Symmetry properties of attosecond transient absorption spectroscopy in crystalline dielectrics
• Wavelength-dependence of laser excitation process on silicon surface
• A Snapshot of Time-Dependent Density-Functional Theory
• Propagation effects in high-harmonic generation from dielectric thin films
• Superfluid extension of the self-consistent time-dependent band theory for neutron star matter: Anti-entrainment versus superfluid effects in the slab phase
• Quantum-classical approach to spin and charge pumping and the ensuing radiation in THz spintronics: Example of ultrafast-light-driven Weyl antiferromagnet Mn${}_3$Sn
• Subcycle control of valley-selective excitation via dynamical Franz-Keldysh effect in WSe${}_2$ monolayer
• Nonlinear dynamics of electromagnetic field and valley polarization in WSe${}_2$ monolayer
• Semi-classical description of electron dynamics in extended systems under intense laser fields
• Enhanced energy deposition and carrier generation in silicon induced by two-color intense femtosecond laser pulses
• Ion Type Dependence of DNA Electronic Excitation in Water under Proton, alpha-particle, and Carbon Ion Irradiation: A First-Principles Simulation Study
• Attosecond electro-optic effect in zinc sulfide induced by a laser field
• Saturable absorption in highly excited silicon and its suppression at the surface
• Modulation of probe signal in coherent phonon detection revisited: Analytical and first-principles computational analyses
• Enhancement of valley selective excitation by a linearly polarized two-color laser pulse
• MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations
• Electron spill-out effect on third-order optical nonlinearity of metallic nanostructure
• First-principles method for nonlinear light propagation at oblique incidence
• Ultrafast Spin Injection in Graphene via Dynamical Carrier Filtering at Transition Metal Dichalcogenide Interfaces
• Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation
• Ultrafast Optical Control of Multi-Valley States in 2D SnS
• Strong Field Optical Hall Effect in 2D Weyl Semimetal
• Maxwell-Vlasov-Uehling-Uhlenbeck (VUU) Simulation for Coupled Laser-Electron Dynamics in a Metal Irradiated by Ultrashort Intense Laser Pulses
• Photo-induced electronic excitations drive polymerization of carbon monoxide: A first-principles study
• Theoretical study of high harmonic generation in monolayer NbSe${}_2$
• Transient optical gain in strong-field-excited solids