Separable Dual Space Gaussian Pseudo-potentials

Abstract

We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical calculations using plane waves as basis set. At most 7 coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property, the application of the nonlocal part of the pseudo-potential to a wave-function can be done in an efficient way on a grid in real space. Real space integration is much faster for large systems than ordinary multiplication in Fourier space since it shows only quadratic scaling with respect to the size of the system. We systematically verify the high accuracy of these pseudo-potentials by extensive atomic and molecular test calculations.

16 pages, 4 postscript figures

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• ByteQC: GPU-Accelerated Quantum Chemistry Package for Large-Scale Systems
• Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
• Quadratic response theory for spin-orbit coupling in semiconductor heterostructures
• Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
• Demonstrating Quantum Computation for Quasiparticle Band Structures
• Function follows form: From semiconducting to metallic towards superconducting PbS nanowires by faceting the crystal
• Numerical stability and efficiency of response property calculations in density functional theory
• The role of surface spin polarization on ceria-supported Pt nanoparticles
• Learning intermolecular forces at liquid-vapor interfaces
• Practical error bounds for properties in plane-wave electronic structure calculations
• A Mixed Basis Density Functional Approach for Low Dimensional Systems with B-splines
• Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
• Kohn-Sham inversion with mathematical guarantees
• Peierls Instability and Electron-Phonon Coupling in a One-dimensional Sodium Wire
• An All-Atom Force Field for Dry and Water-Lubricated Carbon Tribological Interfaces
• H${}_2$ + H${}_2$O -> H${}_4$O: Synthesizing Hyper-hydrogenated Water in Small-Sized Fullerenes?
• Wavelets for Density-Functional Theory and Post-Density-Functional-Theory Calculations
• Acid Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger's Cat in Glutamine-Derived Crystals
• Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
• Second-order phase transition at high-pressure in A4B6 crystals
• Accurate harmonic vibrational frequencies for diatomic molecules via quantum computing
• Self-interaction and transport of solvated electrons in molten salts
• Crystalline and Electronic Structures of Molecular Solid C${}_{50}$Cl: First-Principles Calculation
• Density dependent local structures in InTe phase-change materials
• From flat to tilted: gradual interfaces in organic thin film growth
• Slowly Quenched, High Pressure Glassy B${}_2$O${}_3$ at DFT Accuracy
• Fine-Tuning Unifies Foundational Machine-learned Interatomic Potential Architectures at ab initio Accuracy
• Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
• Electronic Structure of the Solvated Benzene Radical Anion
• Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter, and Hot Dense Plasma
• Compact Gaussian basis sets for stochastic DFT calculations
• An efficient time-stepping scheme for ab initio molecular dynamics simulations
• Microcanonical calculations of excess thermodynamic properties of dense binary systems
• Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
• The impact of the carrier envelope phase -- dependence on system and laser parameters
• Structural Descriptors and Information Extraction from X-ray Emission Spectra: Aqueous Sulfuric Acid
• Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory
• HighNESS Conceptual Design Report: Volume I
• The relevance of structural variability in the time-domain for computational reflection anisotropy spectroscopy at solid-liquid interfaces
• Second order kinetic Kohn-Sham lattice model
• Heating and cooling in self-consistent many-body simulations
• Polarization Charge around Impurities in Two-Dimensional Anisotropic Dirac Systems
• Machine Learning Force Field for Thermal Oxidation of Silicon
• Noise Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods
• Transferability of the chemical bond-based machine learning model for dipole moment: the GHz to THz dielectric properties of liquid propylene glycol and polypropylene glycol
• Multi-plasmon excitations in electron spectra of small systems irradiated by swift charged projectiles
• Quantum computation of a quasiparticle band structure with the quantum-selected configuration interaction
• Viscosity, breakdown of Stokes-Einstein relation and dynamical heterogeneity in supercooled liquid Ge${}_2$Sb${}_2$Te${}_5$ from simulations with a neural network potential
• Machine Learning Accelerated Computational Surface-Specific Vibrational Spectroscopy Reveals Oxidation Level of Graphene in Contact with Water
• Strengths and limitations of the adiabatic exact-exchange kernel for total energy calculations
• ${}^{27}\text{Al }$ 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
• Reply to "Comment on 'High-pressure phases of group-II difluorides: Polymorphism and superionicity' "
• Probing Disorder in 2CzPN using Core and Valence States
• Electronic and structural properties of crystalline and amorphous (TaNbHfTiZr)C from first principles
• Synthesis of technetium hydride TcH${}_{1.3}$ at 27 GPa
• Ab initio Description of Optoelectronic Properties at Defective Interfaces in Solar Cells
• An Equation of State of CO for use in Planetary Modeling
• A Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water
• Thermal effects on CH${}_3$NH${}_3$PbI${}_3$ perovskite from ab-initio molecular dynamics simulations
• Off-resonant coherent electron transport over three nanometers in multi-heme protein bioelectronic junctions
• Band Gap Modulation of Graphene on SiC
• Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics study
• Convergence analysis of direct minimization and self-consistent iterations
• Considerations in the use of ML interaction potentials for free energy calculations
• Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting
• Accelerating Optical Absorption Spectra and Exciton Energy Computation for Nanosystems via Interpolative Separable Density Fitting
• Is High-density Amorphous Ice Simply a 'Derailed' State along the Ice I to Ice IV Pathway?
• Determination of the Electronic Localized-to-Extended-State Transition Point around the Metal-to-Insulator Transition Region of Fluid Mercury Using the Framework of Multifractal Analysis
• Mapping the Structure of Oxygen-Doped Wurtzite Aluminum Nitride Coatings From Ab Initio Random Structure Search and Experiments
• Strong-field effects in the photo-induced dissociation of the hydrogen molecule on a silver nanoshell
• Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics
• A priori error analysis of linear and nonlinear periodic Schr{ö}dinger equations with analytic potentials
• Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water
• The vibrational properties of benzene on an ordered water ice surface
• Atomic scale structure and dynamical properties of (TeO${}_2$)${}_{1-x}$-(Na${}_2$O)${}_x$ glasses through first-principles modeling and XRD measurements
• Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations
• Effects of thermal, elastic, and surface properties on the stability of SiC polytypes
• Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters
• Discontinuous Galerkin method with Voronoi partitioning for Quantum Simulation of Chemistry
• Efficient spectra from atomistic simulation: a generalized master equation study of the air-water interface
• Stabilization of Ab Initio Molecular Dynamics Simulations at Large Time Steps
• Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
• First-principles calculation study on the stabilities of the (100) and (111) surfaces of boron-doped diamond
• The influence of implantation conditions on dopant activation in Al-implanted 4H-SiC: A MD study applying an Al potential fitted to DFT barriers
• Before We Inject: Assessing the Impact of Silica-Based Aerosols on Stratospheric Chemistry via a Kinetic Model Informed by Molecular Dynamics
• eminus -- Pythonic electronic structure theory
• Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for popular density functional approximations
• Unraveling the Reaction Mechanisms in a Chemically Amplified EUV Photoresist from a Combined Theoretical and Experimental Approach
• Analysis of perturbed H2O vibrations beyond Fourier transform
• Ultrafast Proton Transport between a Hydroxy Acid and a Nitrogen Base along Solvent Bridges Governed by Hydroxide/Methoxide Transfer Mechanism
• Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
• Encoder-Decoder Neural Networks in Interpretation of X-ray Spectra
• The Critical Role of Thermal Fluctuations for Electrocatalytic Metal Surface Properties and CO Binding Trends
• A Rotational/Roto-translational Constraint Method for Condensed Matter
• Spin-Orbit and Strain Induced Modification in Electrical Properties of Monolayer InSb
• Insights into ${\text{Li}}^{+}$, ${\text{Na}}^{+}$ and ${\text{K}}^{+}$ Intercalation in Lepidocrocite-type Layered ${\text{TiO}}_2$ Structures
• Grain boundary relaxation and reconstruction: effect on local magnetic moment
• Theoretical calculation of finite-temperature X-ray absorption fine structure: application to sodium K-edge in NaCl
• Ab-initio study of structural, vibrational and non-linear optical properties of (TiO2)-(Tl2O)-(TeO2) glasses
• High-quality hexagonal boron nitride from 2D distillation