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arXiv:1603.03743 · Physical Review C

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

B. Schuetrumpf, Witold Nazarewicz, P.‐G. Reinhard

Published May 2, 2016• 33 citations
arXivHTMLPDF

Abstract

Background: Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, three-dimensional (3D) coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume represented by a spatial box. For finite quantum systems (atoms, molecules, nuclei, hadrons), 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.Purpose: The finite-volume artifacts for finite systems can be practically cured by invoking an absorbing potential in a certain boundary region sufficiently far from the described system. However, such absorption cannot be applied in the calculations of infinite matter (crystal electrons, quantum fluids, neutron star crust), which suffer from unphysical effects stemming from a finite computational box used. Here, twist-averaged boundary conditions (TABC) have been used successfully to diminish the finite-volume effects. In this work, we extend TABC to time-dependent modes.Method: We use the 3D time-dependent density functional framework with the Skyrme energy density functional. The practical calculations are carried out for small- and large-amplitude electric dipole and quadrupole oscillations of $^{16}\mathrm{O}$. We apply and compare three kinds of boundary conditions: periodic, absorbing, and twist-averaged.Results: Calculations employing absorbing boundary conditions (ABC) and TABC are superior to those based on periodic boundary conditions. For low-energy excitations, TABC and ABC variants yield very similar results. With only four twist phases per spatial direction in TABC, one obtains an excellent reduction of spurious fluctuations. In the nonlinear regime, one has to deal with evaporated particles. In TABC, the floating nucleon gas remains in the box; the amount of nucleons in the gas is found to be roughly the same as the number of absorbed particles in ABC.Conclusion: We demonstrate that by using TABC, one can reduce finite-volume effects drastically without adding any additional parameters associated with absorption at large distances. Moreover, TABC are an obvious choice for time-dependent calculations for infinite systems. Since TABC calculations for different twists can be performed independently, the method is trivially adapted to parallel computing.

DOI
10.1103/physrevc.93.054304

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Background: Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, three-dimensional (3D) coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume represented by a spatial box. For finite quantum systems (atoms, molecules, nuclei, hadrons), 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.Purpose: The finite-volume artifacts for finite systems can be practically cured by invoking an absorbing potential in a certain boundary region sufficiently far from the described system. However, such absorption cannot be applied in the calculations of infinite matter (crystal electrons, quantum fluids, neutron star crust), which suffer from unphysical effects stemming from a finite computational box used. Here, twist-averaged boundary conditions (TABC) have been used successfully to diminish the finite-volume effects. In this work, we extend TABC to time-dependent modes.Method: We use the 3D time-dependent density functional framework with the Skyrme energy density functional. The practical calculations are carried out for small- and large-amplitude electric dipole and quadrupole oscillations of 16O^{16}\mathrm{O}16O. We apply and compare three kinds of boundary conditions: periodic, absorbing, and twist-averaged.Results: Calculations employing absorbing boundary conditions (ABC) and TABC are superior to those based on periodic boundary conditions. For low-energy excitations, TABC and ABC variants yield very similar results. With only four twist phases per spatial direction in TABC, one obtains an excellent reduction of spurious fluctuations. In the nonlinear regime, one has to deal with evaporated particles. In TABC, the floating nucleon gas remains in the box; the amount of nucleons in the gas is found to be roughly the same as the number of absorbed particles in ABC.Conclusion: We demonstrate that by using TABC, one can reduce finite-volume effects drastically without adding any additional parameters associated with absorption at large distances. Moreover, TABC are an obvious choice for time-dependent calculations for infinite systems. Since TABC calculations for different twists can be performed independently, the method is trivially adapted to parallel computing.
We develop and test Quantum Monte Carlo algorithms that use a"twist" or a phase in the wave function for fermions in periodic boundary conditions. For metallic systems, averaging over the twist results in faster convergence to the thermodynamic limit than periodic boundary conditions for properties involving the kinetic energy and has the same computational complexity. We determine exponents for the rate of convergence to the thermodynamic limit for the components of the energy of coulomb systems. We show results with twist averaged variational Monte Carlo on free particles, the Stoner model and the electron gas using Hartree-Fock, Slater-Jastrow, and three-body and backflow wave function. We also discuss the use of twist averaging in the grand canonical ensemble, and numerical methods to accomplish the twist averaging.
Interest in finite-size systems has risen in the last decades, due to the focus on nanotechnological applications and because they are convenient for numerical treatment that can subsequently be extrapolated to infinite lattices.Independently of the envisioned application, special attention must be given to boundary condition, which may or may not preserve the symmetry of the infinite lattice.Here we present a detailed study of the compatibility between boundary conditions and conservation laws.The conflict between open boundary conditions and momentum conservation is well understood, but we examine other symmetries, as well: we discuss gauge invariance, inversion, spin, and particle-hole symmetry and their compatibility with open, periodic, and twisted boundary conditions.In the interest of clarity, we develop the reasoning in the framework of the one-dimensional half-filled Hubbard model, whose Hamiltonian displays a variety of symmetries.Our discussion includes analytical and numerical results.Our analytical survey shows that, as a rule, boundary conditions break one or more symmetries of the infinite-lattice Hamiltonian.The exception is twisted boundary condition with the special torsion Θ = πL/2, where L is the lattice size.Our numerical results for the ground-state energy at half-filling and the energy gap for L = 2-7 show how the breaking of symmetry affects the convergence to the L → ∞ limit.We compare the computed energies and gaps with the exact results for the infinite lattice drawn from the Bethe-Ansatz solution.The deviations are boundary-condition dependent.The special torsion yields more rapid convergence than open or periodic boundary conditions.For sizes as small as L = 7, the numerical results for twisted condition are very close to the L → ∞ limit.We also discuss the ground-state electronic density and magnetization at half filling under the three boundary conditions.
Since the early days of quantum mechanics, the wave function theory has proven to be very successful in describing many different quantum processes and phenomena. However, in many problems of quantum chemistry and solid-state physics, where the dimensionality of the systems studied is relatively high, ab initio calculations of the structure of atoms, molecules, clusters, and crystals, and their interactions are very often prohibitive. Hence, alternative formulations based on the direct use of the probability density, gathered under what is generally known as the density matrix theory [1], were also developed since the very beginning of the new mechanics. The independent electron approximation or Thomas-Fermi model, and the Hartree and Hartree-Fock approaches are former statistical models developed in that direction [2]. These models can be considered direct predecessors of the more recent density functional theory (DFT) [3], whose principles were established by Hohenberg, Kohn, and Sham [4,5] in the mid-1960s. According to this theory, the fundamental physical information about a many-body system is provided by single-particle densities in a three-dimensional space, which are obtained variationally within a time-independent framework. When compared with other previous formalisms, DFT presents two clear advantages: (1) it is able to treat many-body problems in a sufficiently accurate way and (2) it is computationally simple. This explains why it is one of the most widely used theories to deal with electronic structure-the electronic ground-state energy as a function of the position of the atomic nuclei determines molecular structures and solids, providing at the same time the forces acting on the atomic nuclei when they are not at their equilibrium positions. At present, DFT is used routinely to solve many problems in gas phase and condensed matter. Furthermore, it has made possible the development of accurate molecular dynamics schemes in which the forces are evaluated quantum mechanically ‘‘on the fly.’’ Nonetheless, DFT is a fundamental tool provided the systems studied are relatively large; for small systems, standard methods based on the use of the wave function render quite accurate results [6]. Moreover, it is also worth stressing that all practical applications of DFT rely on essentially uncontrolled approximations [7] (e.g., the local density approximation [4,5], the local spin-density approximation, or generalized gradient approximations [8]), and therefore the validity of DFT is conditioned to its capability to provide fairly good values of the experimental data.
Simulations of extended quantum systems are typically performed by extrapolating results of a sequence of finite-system-size simulations to the thermodynamic limit. In the quantum Monte Carlo community, twist-averaging was pioneered as an efficient strategy to eliminate one-body finite size effects. In the dynamical mean field community, cluster generalizations of the dynamical mean field theory were formulated to study systems with nonlocal correlations. In this work, we put the twist-averaging and the dynamical cluster approximation variant of the dynamical mean field theory onto equal footing, discuss commonalities and differences, and compare results from both techniques to the standard periodic boundary technique. At the example of Hubbard-type models with local, short-range and Yukawa-like longer range interactions we show that all methods converge to the same limit, but that the convergence speed differs in practice. We show that embedding theories are an effective tool for managing both one-body and two-body finite size effects, in particular if interactions are averaged over twist angles.
Uniform neutron matter is approximated by a cubical box containing a finite number of neutrons, with periodic boundary conditions. We report variational and Green's function Monte Carlo calculations of the ground state of fourteen neutrons in a periodic box using the Argonne ${v8}^{\ensuremath{'}}$ two-nucleon interaction at densities up to one and half times the nuclear matter density. The effects of the finite box size are estimated using variational wave functions together with cluster expansion and chain summation techniques. They are small at subnuclear densities. We discuss the expansion of the energy of low-density neutron gas in powers of its Fermi momentum. This expansion is strongly modified by the large nn\mathrm{nn}nn scattering length, and does not begin with the Fermi-gas kinetic energy, as assumed in both Skyrme and relativistic mean field theories. The leading term of neutron gas energy is approximately half the Fermi-gas kinetic energy. The quantum Monte Carlo results are also used to calibrate the accuracy of variational calculations employing Fermi hypernetted and single operator chain summation methods to study nucleon matter over a larger density range, with more realistic Hamiltonians including three-nucleon interactions.
We present that a linear response theory in the continuum can be easily formulated with Absorbing Boundary Condition (ABC). The theory is capable of describing continuum spectra and dynamical correlations. Application of the ABC does not require the spherical symmetry and the method is suitable for mesh representation in the real coordinate space. Isovector giant dipole resonances in beryllium isotopes are studied with the time-dependent Hartree-Fock with the Skyrme force in a three-dimensional mesh space with the ABC.