Ab initio molecular dynamics in a finite homogeneous electric field.

No abstract is available for this paper.

• Publication year

  2002

• Venue

  Physical Review Letters

• Publication date

  2002-09-20

• Fields of study

  Medicine, Physics

• Identifiers
  DOI 10.1103/PHYSREVLETT.89.157602PMID 12366023
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Berry-phase treatment of the homogeneous electric field perturbation in insulators

  2001cited by this paper
• Generalized variational density functional perturbation theory

  2000cited by this paper
• Dynamic structure factor of vitreous silica from first principles: Comparison to neutron-inelastic-scattering experiments

  1998cited by this paper
• AB INITIO STUDY OF THE DIELECTRIC PROPERTIES OF SILICON AND GALLIUM ARSENIDE USING POLARIZED WANNIER FUNCTIONS

  1998cited by this paper
• Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

  1997cited by this paper
• Quantum-Mechanical Position Operator in Extended Systems

  1997cited by this paper
• First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm

  1997cited by this paper
• DYNAMICAL CHARGE TENSORS AND INFRARED SPECTRUM OF AMORPHOUS SIO2

  1997cited by this paper
• Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2

  1997cited by this paper
• Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials

  1997cited by this paper
• What Would We Learn by Detecting a Gravitational Wave Signal in the Cosmic Microwave Background Anisotropy

  1996cited by this paper
• Density-functional theory of the nonlinear optical susceptibility: Application to cubic semiconductors.

  1995cited by this paper
• Model of vitreous SiO2 generated by an ab initio molecular-dynamics quench from the melt.

  1995cited by this paper
• Structural and electronic properties of liquid and amorphous SiO2: An ab initio molecular dynamics study.

  1995cited by this paper
• MACROSCOPIC POLARIZATION IN CRYSTALLINE DIELECTRICS : THE GEOMETRIC PHASE APPROACH

  1994cited by this paper
• Wannier and Bloch orbital computation of the nonlinear susceptibility.

  1994cited by this paper
• Real-space approach to calculation of electric polarization and dielectric constants.

  1994cited by this paper
• Theory of polarization of crystalline solids.

  1993cited by this paper
• Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials.

  1993cited by this paper
• Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.

  1992cited by this paper
• Theory of the electric polarization in crystals

  1992cited by this paper
• Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co

  1992cited by this paper
• Dynamics of band electrons in electric and magnetic fields: rigorous justification of the effective Hamiltonians

  1991cited by this paper
• Electric polarization in crystals and its response to thermal and elastic perturbations

  1991cited by this paper
• Ab initio study of the spontaneous polarization of pyroelectric BeO.

  1990cited by this paper
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.

  1990cited by this paper
• Bond-orbital theory of linear and nonlinear electronic response in ionic crystals. I. Linear response.

  1990cited by this paper
• Density-functional approach to nonlinear-response coefficients of solids.

  1989cited by this paper
• Unified approach for molecular dynamics and density-functional theory.

  1985cited by this paper
• Dielectric matrices and local fields in polar semiconductors

  1981cited by this paper
• Wave Functions and Effective Hamiltonian for Bloch Electrons in an Electric Field

  1960cited by this paper

• Long-range electrostatics in atomistic machine learning: a physical perspective

  2026cites this paper
• First-principles approaches and concepts to simulate electrochemical interfaces

  2026cites this paper
• Phase Synergy Enables Low‐Power Ferroelectric Switching in HfO2 Epitaxial Films

  2026cites this paper
• Investigating the photovoltaic performance of Aziridinium lead iodide perovskite solar cells with different charge transport layers using DFT and SCAPS-1D

  2026cites this paper
• Multistate Ferroelectricity Enabled by Electrically Controlled Phase Transition of Two-Dimensional Ices.

  2025cites this paper
• Origin of Suppressed Ferroelectricity in k-Ga$_2$O$_3$: Interplay Between Polarization and Lattice Domain Walls

  2025cites this paper
• A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn2Se4

  2025cites this paper
• Quantum geometry and adiabaticity in molecules and in condensed matter.

  2025cites this paper
• Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons

  2025cites this paper
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

  2025cites this paper
• Current-Driven Symmetry Breaking and Spin-Orbit Polarization in Chiral Wires

  2025cites this paper
• Assessing quality and purity of MoS2 nanosheets by diffuse reflectance IR spectroscopy

  2025cites this paper
• Atomistic Structure of Transient Switching States in Ferroelectric AlScN.

  2025cites this paper
• Time-resolved vSFG of the water-air interface in an external field.

  2025cites this paper
• Tailoring a Lead-Free Organic–Inorganic Halobismuthate for Large Piezoelectric Effect

  2025cites this paper
• Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range

  2025cites this paper
• Quantum effects in electric-field-driven dissociation of liquid hydrogen fluoride.

  2025cites this paper
• Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields

  2025cites this paper
• Shape-responsive host-guest chemistry: metal-free tetracationic porphyrin nonplanarity promoted by clay mineral interactions assessed by theoretical simulations.

  2025cites this paper
• Superlubric Motion of Wavelike Domain Walls in Sliding Ferroelectrics.

  2025cites this paper
• Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

  2025cites this paper
• Electric-field driven nuclear dynamics of liquids and solids from a multi-valued machine-learned dipolar model

  2025cites this paper
• Machine Learning Accelerated Finite-Field Simulations for Electrochemical Interfaces

  2025cites this paper
• Diffusivity of individual adsorbed water molecules at an Fe2O3 − Hematite/Water interface under external electric-field conditions

  2024cites this paper
• pH drives electron density fluctuations that enhance electric field-induced liquid flow

  2024cites this paper
• Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

  2024cites this paper
• High-throughput screening of the transport behavior of tetragonal perovskites.

  2024cites this paper
• Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith

  2024cites this paper
• Photoinduced Negative Differential Resistance at a Graphene/Silicon Interface: A Nonadiabatic Quantum Molecular Dynamics Study.

  2024cites this paper
• Origin of Interstitial Doping Induced Coercive Field Reduction in Ferroelectric Hafnia.

  2024cites this paper
• Electron Localization and Mobility in Monolayer Fullerene Networks.

  2024cites this paper
• First principles approaches and concepts for electrochemical systems

  2024cites this paper
• High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites.

  2024cites this paper
• On the Interplay Between Force, Temperature, and Electric Fields in the Rupture Process of Mechanophores.

  2024cites this paper
• Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials Including Host–Guest Interactions

  2024cites this paper
• First-principles characterization of thermal conductivity in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:msub><mml:mrow><mml:mi>La</mml:mi><mml:mi>PO</mml:mi></mml:mrow><mml:mn>4</mml:mn></mml:msub></mml:math> -based alloys

  2024cites this paper
• Derivative learning of tensorial quantities-Predicting finite temperature infrared spectra from first principles.

  2024cites this paper
• Evaporation of cations from non-conductive nano-samples using single-cycle THz pulses: an experimental and theoretical study

  2024cites this paper
• The spark of life: discharge physics as a key aspect of the Miller–Urey experiment

  2024cites this paper
• Nonlinear optical properties of glassy TeO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e1279" altimg="si62.svg"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>: ab initio modeling of <mml:math xmlns:mml="http://www.w3.org/1998/Mat

  2024cites this paper
• Structural changes during wake-up and polarization switching in a ferroelectric Hf0.5Zr0.5O2 film

  2024cites this paper
• Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

  2024cites this paper
• Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT.

  2024cites this paper
• Revealing the molecular structures of α-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy.

  2024cites this paper
• Boost Antiferroelectricity in ZrO₂-Based Capacitors by Ozone Treatment on Bottom Electrode

  2024cites this paper
• Ab initio theory of the nonequilibrium adsorption energy

  2024cites this paper
• Topological phase transitions in perovskite superlattices driven by temperature, electric field, and doping

  2024cites this paper
• Electric field induced dissociation of a confined hydrogen molecule

  2024cites this paper
• Unified differentiable learning of electric response

  2024cites this paper
• Machine Learning Potential for Electrochemical Interfaces with Hybrid Representation of Dielectric Response.

  2024cites this paper
• Density functional description of long-range electron Coulomb interactions in bulk SnS

  2023cites this paper
• Polymorphs of Titanium Dioxide: An Assessment of the Variants of Projector Augmented Wave Potential of Titanium on Their Geometric and Dielectric Properties

  2023cites this paper
• Origin of the negative longitudinal piezoelectric effect and electric auxetic effect in hexagonal AIBIVCV semiconductors.

  2023cites this paper
• Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles

  2023cites this paper
• Electric-field induced entropic effects in liquid water.

  2023cites this paper
• Ultrahigh Oxygen Ion Mobility in Ferroelectric Hafnia.

  2023cites this paper
• Vibrational dynamics of liquid water in an external electric field.

  2023cites this paper
• Intrinsic Ferroelectric Switching in Two-Dimensional α-In2Se3.

  2023cites this paper
• Field-Induced Hydration Shell Reorganization Enables Electro-osmotic Flow in Nanochannels.

  2023cites this paper
• Origin of dielectric polarization suppression in confined water from first principles

  2023cites this paper
• Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3

  2023cites this paper
• Automated all-functionals infrared and Raman spectra

  2023cites this paper
• Electrofreezing of liquid water at ambient conditions

  2023cites this paper
• Nonequilibrium Ab Initio Molecular Dynamics Simulation of Water Splitting at Fe2O3–Hematite/Water Interfaces in an External Electric Field

  2023cites this paper
• Temperature-dependent UV-Vis dielectric functions of BaTiO3 across ferroelectric-paraelectric phase transition.

  2023cites this paper
• Low-Frequency Vibrations of Saccharides Using Terahertz Time-Domain Spectroscopy and Ab-Initio Simulations

  2023cites this paper
• Ionic conduction mechanisms in 70Li2S−30P2S5 type electrolytes: experimental and atomic simulation studies

  2022cites this paper
• Giant Manipulation of Phonon Hydrodynamics in Ferroelectric Bilayer Boron Nitride at Room Temperature and Beyond

  2022cites this paper
• Understanding the anomalously low dielectric constant of confined water: an ab initio study

  2022cites this paper
• Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface.

  2022cites this paper
• Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

  2022cites this paper
• Molecular Simulations of Oxide and Silicate Melts and Glasses

  2022cites this paper
• The Origin of Broad Emission in ⟨100⟩ Two-Dimensional Perovskites: Extrinsic vs Intrinsic Processes

  2022cites this paper
• Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics

  2022cites this paper
• Hubbard U through polaronic defect states

  2022cites this paper
• Na uptake at TiO_2 anatase surfaces under electric field control: A first-principles study

  2022cites this paper
• A Computational Quantum-Based Perspective on the Molecular Origins of Life’s Building Blocks

  2022cites this paper
• Electrofreezing of Liquid Ammonia

  2022cites this paper
• Invariance principles in the theory and computation of transport coefficients

  2021cites this paper
• Brightly Luminescent and Moisture Tolerant Phenyl Viologen Lead Iodide Perovskites for Light Emission Applications

  2021cites this paper
• Molecular dissociation and proton transfer in aqueous methane solution under an electric field.

  2021cites this paper
• Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics.

  2021cites this paper
• First-Principles Calculations for the Interfaces of Perovskite Solar Cells

  2021cites this paper
• Water Breakup at Fe2O3–Hematite/Water Interfaces: Influence of External Electric Fields from Nonequilibrium Ab Initio Molecular Dynamics

  2021cites this paper
• Self-consistent determination of long-range electrostatics in neural network potentials

  2021cites this paper
• Tuning the dielectric response in a nanocomposite material through nanoparticle morphology

  2021cites this paper
• Molecular Simulation of Crystallisation in External Electric Fields: A Review

  2021cites this paper
• Origin of phonon-limited mobility in two-dimensional metal dichalcogenides

  2021cites this paper
• Electric field effect on the thermal conductivity of wurtzite GaN

  2021cites this paper
• Superionic iron oxide–hydroxide in Earth’s deep mantle

  2021cites this paper
• High-performance NiOOH/FeOOH electrode for OER catalysis.

  2021cites this paper
• Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids

  2021influential citation
• Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation.

  2021cites this paper
• Electric-field-promoted photo-electrochemical production of hydrogen from water splitting

  2021cites this paper
• Electric-field-induced crossover of polarization reversal mechanisms in Al1−x Sc x N ferroelectrics

  2021cites this paper
• Complex Oxides under Simulated Electric Field: Determinants of Defect Polarization in ABO3 Perovskites

  2021cites this paper
• Intrinsically Polar Piezoelectric Self‐Assembled Oligopeptide Monolayers

  2021cites this paper
• Large Cation Engineering in Two-Dimensional Silver–Bismuth Bromide Double Perovskites

  2021cites this paper
• Electric-field-induced annihilation of localized gap defect states in amorphous phase-change memory materials

  2021cites this paper
• Electric Field Induced Twisted Bilayer Graphene Infrared Plasmon Spectrum

  2021cites this paper