Time-dependent density functional theory with twist-averaged boundary conditions

Abstract

Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, 3D coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume represented by a box. For finite quantum systems (atoms, molecules, nuclei), the commonly used periodic or reflecting boundary conditions introduce spurious quantization of the continuum states and artificial reflections from boundary; hence, an incorrect treatment of evaporated particles. These artifacts can be practically cured by introducing absorbing boundary conditions (ABC) through an absorbing potential in a certain boundary region sufficiently far from the described system. But also the calculations of infinite matter (crystal electrons, quantum fluids, neutron star crust) suffer artifacts from a finite computational box. In this regime, twist- averaged boundary conditions (TABC) have been used successfully to diminish the finite-volume effects. In this work, we extend TABC to time-dependent framework and apply it to resolve the box artifacts for finite quantum systems using as test case small- and large-amplitude nuclear vibrations. We demonstrate that by using such a method, one can reduce finite volume effects drastically without adding any additional parameters. While they are almost equivalent in the linear regime, TABC and ABC differ in the nonlinear regime in their treatment of evaporated particles.

arXiv comment6 pages, 5 figures

References in corpus (31)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
• Nuclear Quantum Many-Body Dynamics: From Collective Vibrations to Heavy-Ion Collisions
• Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• The TDHF Code Sky3D
• Coupled-cluster calculations of nucleonic matter
• Unitarized Chiral Perturbation Theory in a finite volume: scalar meson sector
• Quantum Monte Carlo calculation of the equation of state of neutron matter
• Linear response theory in the continuum for deformed nuclei: Green's function vs. time-dependent Hartree-Fock with the absorbing-boundary condition
• Fission barriers and asymmetric ground states in the relativistic mean field theory
• Scalar mesons in a finite volume
• 3-D unrestricted TDHF fusion calculations using the full Skyrme interaction
• Multichannel 0-to-2 and 1-to-2 transition amplitudes for arbitrary spin particles in a finite volume
• Twist-averaged boundary conditions for nuclear pasta Hartree-Fock calculations
• Quantum Monte Carlo applied to solids
• Twisted valence quarks and hadron interactions on the lattice
• On the validity of the Wigner-Seitz approximation in neutron star crust
• Entrainment coefficient and effective mass for conduction neutrons in neutron star crust: simple microscopic models
• Shape evolution and collective dynamics of quasifission in TDHF
• Appearance of the Single Gyroid Network Phase in Nuclear Pasta Matter
• Liquid and crystal phase of dipolar fermions in two dimensions
• Two-Baryon Systems with Twisted Boundary Conditions
• Control of the finite size corrections in exact diagonalization studies
• Nuclear Giant Resonances and Linear Response
• Nuclear Pasta Matter for Different Proton Fractions
• Flavor Twisted Boundary Conditions and the Nucleon Axial Current
• Exact boundary conditions at finite distance for the time-dependent Schrodinger equation
• Continuum time-dependent Hartree-Fock for giant resonances in spherical nuclei
• Microscopic description of neutron emission rates in compound nuclei
• Boundary conditions for star matter and other periodic fermionic systems

Cited by in corpus (24)

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• Volume Dependence of N-Body Bound States
• Enhanced nucleon transfer in tip collisions of ${}^{238}$U+${}^{124}$Sn
• Ab initio nuclear thermodynamics
• Multi-Nucleon Transfer in Central Collisions of ${}^{238}$U + ${}^{238}$U
• Cluster formation in pre-compound nuclei in the time-dependent framework
• Dependence of two-proton radioactivity on nuclear pairing models
• Glassy quantum nuclear pasta in neutron star crusts
• Time-dependent covariant density functional theory in 3D lattice space: benchmark calculation for 16O + 16O reaction
• Few-body bound states and resonances in finite volume
• Nuclear Quantum Many-Body Dynamics: From Collective Vibrations to Heavy-Ion Collisions (2nd edition)
• Three-dimensional Skyrme Hartree-Fock-Bogoliubov solver in coordinate-space representation
• Symmetries and boundary conditions with a twist
• Breaking and restoration of rotational symmetry in the low-energy spectrum of light alpha-conjugate nuclei on the lattice I: ${}^8\mathrm{Be}$ and ${}^{12}\mathrm{C}$
• P-Wave Two-Particle Bound and Scattering States in a Finite Volume including QED
• Supplemental note for "Two-fermion emission from spin-singlet and triplet resonances in one dimension"
• Auxiliary Field Quantum Monte Carlo for Dilute Neutrons on the Lattice
• Superfluid neutron matter with a twist
• Precision of finite-difference representation in 3D coordinate-space Hartree-Fock-Bogoliubov calculations
• One-proton emission from the ${}_{\Lambda }^6$Li hypernucleus
• Continuum damping effects in nuclear collisions associated with twisted boundary conditions
• Quantum microscopic dynamical approaches
• Time-dependent mean-field investigations of the quasifission process