Paul Erhart
Paul Erhart graduated from Technische Universität Darmstadt (Germany) in 2006. Starting in 2007 he was first a post-doctoral researcher and later a staff member at Lawrence Livermore National Laboratory in California (USA). He joined the faculty at the Department of Physics at Chalmers in 2011.
Showing 138 publications
GPAW: An open Python package for electronic structure calculations
Understanding Correlations in BaZrO<inf>3</inf>: Structure and Dynamics on the Nanoscale
Advanced materials provide solutions towards a sustainable world
Construction and Sampling of Alloy Cluster Expansions—A Tutorial
General-purpose machine-learned potential for 16 elemental metals and their alloys
Phonon-Bottleneck Enhanced Exciton Emission in 2D Perovskites
calorine: A Python package for constructing and sampling neuroevolution potential models
Direct, Indirect, and Self-Trapped Excitons in Cs<inf>2</inf>AgBiBr<inf>6</inf>
Tailoring Hot-Carrier Distributions of Plasmonic Nanostructures through Surface Alloying
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites
Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
Phase Transitions in Inorganic Halide Perovskites from Machine-Learned Potentials
The Wulff construction goes low-symmetry
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures
Electrostatic Boundary Conditions and (Electro)chemical Interface Stability
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations
Strategic Optimization of the Electronic Transport Properties of Pseudo-Ternary Clathrates
Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study
Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen
Exciton landscape in van der Waals heterostructures
First-Principles Study of Order-Disorder Transitions in Pseudobinary Clathrates
Extremely anisotropic van der Waals thermal conductors
A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd–Au–H
To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
Investigating the Chemical Ordering in Quaternary Clathrate Ba₈AlₓGa₁₆₋ₓGe₃₀
Storing energy with molecular photoisomers
Relating atomic energy, radius and electronegativity through compression
Vitrification of octonary perylene mixtures with ultralow fragility
Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride
Hydrogen-driven surface segregation in Pd alloys from atomic-scale simulations
Order-Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties
WulffPack: A Python package for Wulff constructions
Non-Bonded Radii of the Atoms Under Compression
Small Electron Polarons in CsPbBr₃: Competition between Electron Localization and Delocalization
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals
Optimizing photon upconversion by decoupling excimer formation and triplet triplet annihilation
Computational assessment of the efficacy of halides as shape-directing agents in nanoparticle growth
Tunable Phases of Moiré Excitons in van der Waals Heterostructures
Local vibrational modes of Si vacancy spin qubits in SiC
A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications
Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg₂Si₁₋ₓSnₓ Alloys
Structurally driven asymmetric miscibility in the phase diagram of W-Ti
Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption
Effect of local chemistry and structure on thermal transport in doped GaAs
Thermal conductivity in intermetallic clathrates: A first-principles perspective
Interlayer exciton dynamics in van der Waals heterostructures
Direct hot-carrier transfer in plasmonic catalysis
Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces
Vibrationally induced color shift tuning of photoluminescence in Ce³⁺-doped garnet phosphors
ICET - A Python Library for Constructing and Sampling Alloy Cluster Expansions
Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling
Impact of strain on the excitonic linewidth in transition metal dichalcogenides
The Hiphive Package for the Extraction of High-Order Force Constants by Machine Learning
Exciton broadening and band renormalization due to Dexter-like intervalley coupling
Electric-field-controlled reversible order-disorder switching of a metal tip surface
Liquid Norbornadiene Photoswitches for Solar Energy Storage
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides
Inverted valley polarization in optically excited transition metal dichalcogenides
libvdwxc: a library for exchange-correlation functionals in the vdW-DF family
Understanding Chemical Ordering in Intermetallic Clathrates from Atomic Scale Simulations
Atomicrex-a general purpose tool for the construction of atomic interaction models
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size
Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations
Thermal transport in van der Waals solids from first-principles calculations
Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold
Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO₃
Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations
Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage
The role of interstitial binding in radiation induced segregation in W-Re alloys
A first-principles investigation of interstitial defects in dilute tungsten alloys
High-entropy alloys as high-temperature thermoelectric materials
Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate
Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids
High-Entropy Mixtures of Pristine Fullerenes for Solution-Processed Transistors and Solar Cells
First-principles study of codoping in lanthanum bromide
Reversible metal-insulator transition of Ar-irradiated LaAlO3/SrTiO3 interfaces
Molecular dynamics simulations of shock-induced plasticity in tantalum
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields
Intrinsic energy band alignment of functional oxides
Efficacy of the DFT plus U formalism for modeling hole polarons in perovskite oxides
Energy Band Alignment between Anatase and Rutile TiO2
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in alpha-Fe
Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations
A first-principles study of helium storage in oxides and at oxide-iron interfaces
Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
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Showing 12 research projects
Strong-Coupling for Optimal Plasmon-Catalysis
Hydrogen trapping by carbides in steel
Phase behavior and electronic properties of mixed halide perovskites from atomic scale simulations
Towards nanoscale reality in plasmonic hot-carrier generation (RealNanoPlasmon)
Analysis and Modelling Service for Engineering Materials Studied with Neutrons
Modelling Charge and Heat Transport in 2D-materials based Composites (MECHANIC)
Nanolegeringar för plasmoniska tillämpningar
Computational Materials Design Of Transport Properties
Atomic Scale Modeling of Concentrated Multi-Component Alloys (ATMODALLOY)
Atomic Scale Modeling of Concentrated Multi-Component Alloys