An exact Coulomb cutoff technique for supercell calculations

Abstract

We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed cutoffs are functions in Fourier space, that are used as a multiplicative factor to screen the bare Coulomb interaction. The functions are analytic everywhere but in a sub-domain of the Fourier space that depends on the periodic dimensionality. We show that the divergences that lead to the non-analytical behaviour can be exactly cancelled when both the ionic and the Hartree potential are properly screened. This technique is exact, fast, and very easy to implement in already existing supercell codes. To illustrate the performance of the new scheme, we apply it to the case of the Coulomb interaction in systems with reduced periodicity (as one-dimensional chains and layers). For those test cases we address the impact of the cutoff in different relevant quantities for ground and excited state properties, namely: the convergence of the ground state properties, the static polarisability of the system, the quasiparticle corrections in the GW scheme and in the binding energy of the excitonic states in the Bethe-Salpeter equation. The results are very promising.

Submitted to Physical Review B on Dec 23rd 2005

References in corpus (6)

• The GW method
• Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes
• Ab initio calculation of excitonic effects in the optical spectra of semiconductors
• Spintronics and Quantum Dots for Quantum Computing and Quantum Communication
• Supercell technique for total-energy calculations of finite charged and polar systems
• A Realistic Description of Nucleon-Nucleon and Hyperon-Nucleon Interactions in the SU_6 Quark Model

Cited by in corpus (156)

• Tunable Band Gap and Anisotropic Optical Response in Few-layer Black Phosphorus
• On-surface synthesis of graphene nanoribbons with zigzag edge topology
• The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
• Yambo: an \textit{ab initio} tool for excited state calculations
• Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2
• Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
• Many-body perturbation theory calculations using the yambo code
• First-principles investigation of graphene fluoride and graphane
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Photo-Induced Bandgap Renormalization Governs the Ultrafast Response of Single-Layer MoS2
• Truncation of Periodic Image Interactions for Confined Systems
• Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
• Giant edge state splitting at atomically precise zigzag edges
• Optical properties of graphene nanoribbons: the role of many-body effects
• How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS${}_2$
• Excitons in van der Waals heterostructures: The important role of dielectric screening
• GPAW: An open Python package for electronic-structure calculations
• Low Depth Quantum Simulation of Electronic Structure
• Vibrational and optical properties of MoS${}_2$: from monolayer to bulk
• The charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model
• Quasiparticle GW calculations for solids, molecules and 2D materials
• Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials
• Ideal regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: towards chemical accuracy in non-trivial systems
• Breakdown of optical phonons' splitting in two-dimensional materials
• Carrier Plasmon Induced Nonlinear Band Gap Renormalization in Two-Dimensional Semiconductors
• Electrostatics in Periodic Boundary Conditions and Real-space Corrections
• Quasiparticle Band Gaps, Excitonic Effects, and Anisotropic Optical Properties of Monolayer Distorted 1-T Diamond-chain Structures
• Evidence for equilibrium excitons and exciton condensation in monolayer WTe2
• Electronic polarizability as the fundamental variable in the dielectric properties of two-dimensional materials
• Mobility of 2D materials from first principles in an accurate and automated framework
• Large scale and linear scaling DFT with the CONQUEST code
• Fault-Tolerant Quantum Simulations of Chemistry in First Quantization
• Interlayer excitons in MoSe${}_2$/WSe${}_2$ heterostructures from first-principles
• Excitons in boron nitride single layer
• Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS${}_2$, hBN, and phosphorene
• Self-consistent potential correction for charged periodic systems
• Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach
• Towards Fully Converged GW Calculations for Large Systems
• Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods
• Bright electroluminescence from single graphene nanoribbon junctions
• A first principles TDDFT framework for spin and time-resolved ARPES in periodic systems
• Electrostatic Interactions in Finite Systems treated with Periodic Boundary Conditions: Application to Linear-Scaling Density Functional Theory
• Magneto-optical response of chromium trihalide monolayers: chemical trends
• Finite Field Methods for the Supercell Modelling of Charged Insulator-Electrolyte Interfaces
• Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies
• Reproducibility in $G_0{W}_0$ Calculations for Solids
• Anisotropic plasmons, excitons and electron energy loss spectroscopy of phosphorene
• Plasmons in metallic monolayer and bilayer transition metal dichalcogenides
• Electronic excitations in quasi-2D crystals: What theoretical quantities are relevant to experiment?
• Quantum interference effects in resonant Raman spectroscopy of single- and triple-layer MoTe${}_2$ from first principles
• Hybridization of quantum plasmon modes in coupled nanowires: From the classical to the tunneling regime
• Exciton-Phonon Coupling and Band-Gap Renormalization in Monolayer WSe${}_2$
• Efficient and accurate solver of the three-dimensional screened and unscreened Poisson's equation with generic boundary conditions
• Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations
• Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
• SIMPLE code: optical properties with optimal basis functions
• Excitonic States in Semiconducting Two-dimensional Perovskites
• Unified Treatment of Magnons and Excitons in Monolayer CrI${}_3$ from Many-Body Perturbation Theory
• Lattice energies of molecular solids from the random phase approximation with singles corrections
• Microhartree Precision in Density-Functional-Theory Calculations
• Multiple antiferromagnetic phases and magnetic anisotropy in exfoliated CrBr${}_3$ multilayers
• A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
• Excitonic effects in third harmonic generation: the case of carbon nanotubes and nanoribbons
• Theoretical electron energy loss spectroscopy of isolated graphene
• Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene
• Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors
• Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels
• Density-functional calculation of static screening in 2D materials: the long-wavelength dielectric function of graphene
• Numerical calculation of dipolar quantum droplet stationary states
• GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
• Frequency dependence in GW made simple using a multi-pole approximation
• Exact Coulomb cutoff technique for supercell calculations in two dimensions
• Giant exciton-phonon coupling and zero-point renormalization in hexagonal monolayer boron nitride
• First-principles calculations and model analysis of plasmon excitations in graphene
• Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions
• Excitons, Optical Spectra, and Electronic Properties of Semiconducting Hf-based MXenes
• Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides
• Decomposition and embedding in the stochastic $GW$ self-energy
• First-principle calculations of plasmon excitations in graphene,silicene and germanene
• Role of Quantum-Confinement in Anatase Nanosheets
• Localized orbital scaling correction for periodic systems
• Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations
• Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates
• Surface-dominated conductance scaling in Weyl semimetal NbAs
• Electronic, dielectric and optical properties of two dimensional and bulk ice: a multi-scale simulation study
• Probing optical excitations in chevron-like armchair graphene nanoribbons
• Laser-Controlled Charge Transfer in a Two-Dimensional Organic/Inorganic Optical Coherent Nanojunction
• Exciton-driven giant non-linear overtone signals from buckled hexagonal monolayer GaAs
• Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
• Factors influencing the distribution of charge in polar nanocrystals
• Electronic properties of bismuth nanostructures
• Charged surfaces and slabs in periodic boundary conditions
• Fermi level pinning can determine polarity in semiconductor nanorods
• Universal polarization energies for defects in monolayer, surface and bulk hexagonal boron nitride : A finite-size fragments GW approach
• Bethe Salpeter Equation Spectra for Very Large Systems
• High-precision real-space simulation of electrostatically-confined few-electron states
• Substrate Effect on Excitonic Shift and Radiative Lifetime of Two-Dimensional Materials
• Modeling the electronic structure of organic materials: A solid-state physicist's perspective
• Computational methods for 2D materials modelling
• Strain and screening: Optical properties of a small-diameter carbon nanotube from first principles
• Gap control in phosphorene/BN structures from first principles calculations
• Optical absorption and photoluminescence of single layer boron nitride from a first principles cumulant approach
• Exploring Novel 2D Analogues of Goldene: Electronic, Mechanical, and Optical Properties of Silverene and Copperene
• Band alignment and interlayer hybridisation in transition metal dichalcogenide/hexagonal boron nitride heterostructures
• Native Point Defects in Mono-- and Bi--layer Phosphorene
• Using surface plasmonics to turn on fullerene's dark excitons
• Scalable GW software for quasiparticle properties using OpenAtom
• Optimized Attenuated Interaction: Enabling Stochastic Bethe-Salpeter Spectra for Large Systems
• Excitonic Instability in Ta2Pd3Te5 Monolayer
• Optical Absorption and Energy Loss Spectroscopy of Single-Walled Carbon Nanotubes
• Theoretical S1 <- S0 absorption energies of the anionic forms of oxyluciferin by Variational Monte Carlo and Many Body Green's Function Theory
• Enhanced Many-Electron Effects on Excited States of Gated Bilayer Graphene
• Excitonic Effects in the Optical Spectra of Graphene Nanoribbons
• Electron energy-loss spectrum and exciton band structure of ${\mathrm{WSe}}_2$ monolayer studied by ab initio Bethe-Salpeter equation calculations
• Plane wave basis set correction methods for RPA correlation energies
• Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch
• Binding energies of molecular solids from fragment and periodic approaches
• Relativistic response and novel spin-charge plasmon at the Tl/Si(111) surface
• Assignment of excitonic insulators in \textit{ab initio} theories: the case of NiBr${}_2$
• Interaction-driven giant orbital magnetic moments in carbon nanotubes
• Negative static permittivity and violation of Kramers-Kronig relations in quasi-two-dimensional crystals
• Interlayer and intralayer excitons in AlN/WS${}_2$ heterostructure
• Ab initio electronic structure of quasi two-dimensional materials: a "native" gaussian--plane wave approach
• Electronic structure tuning via surface modification in semimetallic nanowires
• Electronic and structural properties of rhombohedral [111] and [110] oriented ultra-thin bismuth nanowires
• PFO-BPy Solubilizers for SWNTs: Modelling of Polymers from Oligomers
• Sampling the reciprocal Coulomb potential in finite and anisotropic cells
• Tailoring a Molecule's Optical Absorbance Using Surface Plasmonics
• A Mixed Basis Density Functional Approach for Low Dimensional Systems with B-splines
• Thermal robustness of the quantum spin Hall phase in monolayer WTe${}_2$
• Highly tunable optics across a topological transition in organic polymers
• Strain-dependent one-dimensional confinement channels in twisted bilayer 1T${}^{\prime }$-WTe${}_2$
• Phonon Assisted Exciton Processes in Two-Dimensional Tungsten Monocarbide
• A Mixed Basis Density Functional Approach for One-Dimensional Systems with B-splines
• LCAO-TDDFT-$k$-$\omega$: Spectroscopy in the Optical Limit
• Excitons in epitaxially grown WS2 on Graphene: a nanometer-resolved EELS and DFT study
• Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation
• Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
• $C_2{C}_N$ as a 2 eV Single-Photon Emitter Candidate in Hexagonal Boron Nitride
• Density functional calculations of atomic structure, charging effect, and static dielectric constant of two-dimensional systems based on B-splines
• Transitions in Xenes between excitonic, topological and trivial insulator phases: influence of screening, band dispersion and external electric field
• Formation energies of charged defects in two-dimensional materials -- resolution of long-standing difficulties
• Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons
• Ab initio study of angle-resolved electron reflection spectroscopy of few-layer graphene
• Quantum plasmons with optical-range frequencies in doped few-layer graphene
• INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory
• Molecules with dipoles in periodic boundary conditions in a tetragonal cell
• Theoretical spectroscopy techniques applied to graphene EELS and optics
• A monolayer transition metal dichalcogenide as a topological excitonic insulator
• Magnetoelectricity of Topological Solitons in 2D Magnets
• Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
• Anomalous screening in narrow-gap carbon nanotubes
• First-Principle Investigations of Carrier Multiplication in Si Nanocrystals: a Short Review
• Combined sub-sampling and analytical integration for efficient large-scale $GW$ calculations for 2D systems
• Binding and spontaneous condensation of excitons in narrow-gap carbon nanotubes
• Exact long-range dielectric screening and interatomic force constants in quasi-2D crystals