Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn

Abstract

We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodic table and we present a complete table of pseudopotential parameters for all the elements from H to Rn. The relativistic version of this pseudopotential retains all the advantages of its nonrelativistic version. It is separable by construction, it is optimal for integration on a real space grid, it is highly accurate and due to its analytic form it can be specified by a very small number of parameters. The accuracy of the pseudopotential is illustrated by an extensive series of molecular calculations.

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• ${}^{27}\text{Al }$ NMR chemical shift of $\text{Al}(\text{OH}{)}_4^{-}$ from first principles. Assessment of error cancellation in NMR chemical shift computations in chemically distinct reference and targeted systems
• Polarization Charge around Impurities in Two-Dimensional Anisotropic Dirac Systems
• An Equation of State of CO for use in Planetary Modeling
• Synthesis of technetium hydride TcH${}_{1.3}$ at 27 GPa
• Probing Disorder in 2CzPN using Core and Valence States
• An Air-Stable and Atomically Thin Graphene/Gallium Superconducting Heterostructure
• Negative-U properties for substitutional Au in Si
• Double band inversion in the topological phase transition of Ge1-xSnx alloys
• Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting
• Terahertz radiation of jerk photocurrent
• A priori error analysis of linear and nonlinear periodic Schr{ö}dinger equations with analytic potentials
• Accelerating Optical Absorption Spectra and Exciton Energy Computation for Nanosystems via Interpolative Separable Density Fitting
• Bulk photogalvanic current control and gap spectroscopy in 2D hexagonal materials
• Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics
• Light-induced renormalization of the band structure of chiral tellurium
• Band Gap Modulation of Graphene on SiC
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations
• Considerations in the use of ML interaction potentials for free energy calculations
• Lattice dynamics of photoexcited insulators from constrained density-functional perturbation theory
• Partition of unity finite element method for quantum mechanical materials calculations
• Laser induced phase transition in epitaxial FeRh layers studied by pump-probe valence band photoemission
• Reevaluating the electrical impact of atomic carbon impurities in MoS2
• Nonlinear phononics in Bi${}_2$Te${}_3$ nanoscale thin films: A theoretical approach
• Stabilization of Ab Initio Molecular Dynamics Simulations at Large Time Steps
• Interpolative Separable Density Fitting through Centroidal Voronoi Tessellation With Applications to Hybrid Functional Electronic Structure Calculations
• Crystalline C60 fulleride with metal inside
• Efficient spectra from atomistic simulation: a generalized master equation study of the air-water interface
• Density functional theory study of substitutional oxygen in diamond
• Photomagnetic-Chiral Anisotropy mediated by Chirality-Driven Asymmetric Spin Splitting
• Time- and angle-resolved photoelectron spectroscopy of strong-field light-dressed solids: prevalence of the adiabatic band picture
• Optical control of electrons in a Floquet topological insulator
• Probing phonon dynamics with multi-dimensional high harmonic carrier envelope phase spectroscopy
• Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
• Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
• Encoder-Decoder Neural Networks in Interpretation of X-ray Spectra
• A Rotational/Roto-translational Constraint Method for Condensed Matter
• Unraveling the Reaction Mechanisms in a Chemically Amplified EUV Photoresist from a Combined Theoretical and Experimental Approach
• Theoretical calculation of finite-temperature X-ray absorption fine structure: application to sodium K-edge in NaCl
• Optical properties and exciton transfer between N-heterocyclic carbene iridium (III) complexes for blue light-emitting diode applications from first principles
• Density functional study of the magnetic properties of $B{i}_{4}Mn$ clusters: Discrepancy between theory and experiment
• Third nearest neighbor parameterized tight biding model for graphene nano-ribbons
• Ab-initio study of structural, vibrational and non-linear optical properties of (TiO2)-(Tl2O)-(TeO2) glasses
• Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals
• Ultrafast magnetic moment transfer and bandgap renormalization in monolayer FeCl${}_2$
• Controlling quantum spin Hall state via strain in various stacking bilayer phosphorene
• Two-step Brillouin zone sampling for efficient computation of electron dynamics in solids
• Electronic structure of folded hexagonal boron nitride
• Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory
• Ultrafast Electronic Structure Engineering in 1$T$-TaS${}_2$: Role of Doping and Amplitude Mode Dynamics