4.6 Article

Hybrid density-potential functional theory of electric double layers

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Review Chemistry, Multidisciplinary

DFTpy: An efficient and object-oriented platform for orbital-freeDFTsimulations

Xuecheng Shao et al.

Summary: In silico materials design face challenges due to the computational complexities of Kohn-Sham DFT, but new-generation kinetic energy density functionals have enabled successful applications of orbital-free DFT in various semiconductor and finite systems. DFTpy, an open-source software written in Python 3, implements OFDFT and outsources computationally expensive operations to third-party modules, offering easy implementation of new features for fast simulations.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)

Article Chemistry, Physical

Analysis of the kinetic energy functional in the generalized gradient approximation

Hector I. Francisco et al.

Summary: A new density functional for total kinetic energy has been developed by introducing an enhancement factor that leads to correct behavior in various limits. This functional offers a reasonable description of atomic and molecular kinetic energies when combined with Hartree-Fock densities. Additionally, a new enhancement factor for Pauli kinetic energy is proposed to improve kinetic energy density behavior.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Artificial neural networks for the kinetic energy functional of non-interacting fermions

S. Alireza Ghasemi et al.

Summary: A new approach to finding the fermionic non-interacting kinetic energy functional with chemical accuracy using machine learning techniques is presented, demonstrating performance for three model systems and accurately reproducing ground state electron density and total energy with an error of less than 5 mHa. This method opens up a new avenue for advancing orbital-free density functional theory through machine learning.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Demystifying the Stern layer at a metal-electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer

Xuepeng Wang et al.

Summary: This study investigates the charging behavior of an Ag (111) electrode in NaF aqueous solutions using experimental results and theoretical calculations. When the electrode is negatively charged, surface charge density can be described by a neutral Stern layer, while the specific adsorption of F- ions must be considered when the electrode is positively charged. The findings shed insight on the molecular characteristics of the Stern layer and the charge behavior of adsorbed species not specified by conventional EDL models.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Grand-Canonical Model of Electrochemical Double Layers from a Hybrid Density-Potential Functional

Jun Huang et al.

Summary: The proposed model offers a novel approach to understand important properties of the electrochemical double layer, including the impact of electrolyte adsorption on the potential of zero charge and double-layer capacitance curve.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Physics, Multidisciplinary

Exact orbital-free kinetic energy functional for general many-electron systems

Thomas Pope et al.

FRONTIERS OF PHYSICS (2020)

Review Chemistry, Physical

The electrochemical interface in first -principles calculations

Kathleen Schwarz et al.

SURFACE SCIENCE REPORTS (2020)

Review Chemistry, Multidisciplinary

Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics

Olaf M. Magnussen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Article Chemistry, Physical

Performance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional Theory

Lucian A. Constantin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Physical

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Nicolas G. Hormann et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Implicit self-consistent electrolyte model in plane-wave density-functional theory

Kiran Mathew et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Physics, Condensed Matter

Nonlocal statistical field theory of dipolar particles in electrolyte solutions

Yury A. Budkov

JOURNAL OF PHYSICS-CONDENSED MATTER (2018)

Review Chemistry, Physical

Approaching the self-consistency challenge of electrocatalysis with theory and computation

Mohammad Javad Eslamibidgoli et al.

CURRENT OPINION IN ELECTROCHEMISTRY (2018)

Article Chemistry, Physical

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

Ravishankar Sundararaman et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Review Chemistry, Physical

Energy and fuels from electrochemical interfaces

Vojislav R. Stamenkovic et al.

NATURE MATERIALS (2017)

Article Computer Science, Interdisciplinary Applications

ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

Wenhui Mi et al.

COMPUTER PHYSICS COMMUNICATIONS (2016)

Article Computer Science, Interdisciplinary Applications

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

Mohan Chen et al.

COMPUTER PHYSICS COMMUNICATIONS (2015)

Article Nanoscience & Nanotechnology

A review of steric interactions of ions: Why some theories succeed and others fail to account for ion size

Dirk Gillespie

MICROFLUIDICS AND NANOFLUIDICS (2015)

Article Chemistry, Physical

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

Kiran Mathew et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media

Manman Ma et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Orbital-free density functional theory implementation with the projector augmented-wave method

Jouko Lehtomaki et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Review Multidisciplinary Sciences

Density functional theory in the solid state

Philip J. Hasnip et al.

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)

Article Biochemistry & Molecular Biology

Decrease of permittivity of an electrolyte solution near a charged surface due to saturation and excluded volume effects

Ekaterina Gongadze et al.

BIOELECTROCHEMISTRY (2012)

Article Materials Science, Multidisciplinary

Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations

Valentin V. Karasiev et al.

PHYSICAL REVIEW B (2012)

Article Chemistry, Physical

Molecular Dynamics Simulation of the AgCl/Electrolyte Interfacial Capacity

Piotr Zarzycki et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2010)

Review Physics, Condensed Matter

Fundamental measure theory for hard-sphere mixtures: a review

Roland Roth

JOURNAL OF PHYSICS-CONDENSED MATTER (2010)

Article Physics, Fluids & Plasmas

Variational approach for electrolyte solutions: From dielectric interfaces to charged nanopores

Sahin Buyukdagli et al.

PHYSICAL REVIEW E (2010)

Review Chemistry, Physical

The role of image charges in the interactions between colloidal particles

Marius M. Hatlo et al.

SOFT MATTER (2008)

Article Physics, Multidisciplinary

Dipolar Poisson-Boltzmann equation: Ions and dipoles close to charge interfaces

Ariel Abrashkin et al.

PHYSICAL REVIEW LETTERS (2007)

Article Materials Science, Multidisciplinary

Joint density-functional theory for electronic structure of solvated systems

S. A. Petrosyan et al.

PHYSICAL REVIEW B (2007)

Article Materials Science, Multidisciplinary

Non-periodic finite-element formulation of orbital-free density functional theory

Vikram Gavini et al.

JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS (2007)

Article Materials Science, Multidisciplinary

Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation

Vikram Gavini et al.

JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS (2007)

Article Thermodynamics

A variational field theory for solutions of charged, rigid particles

L Lue

FLUID PHASE EQUILIBRIA (2006)

Article Materials Science, Multidisciplinary

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach

M Otani et al.

PHYSICAL REVIEW B (2006)

Article Chemistry, Multidisciplinary

Density functional theory for efficient ab initio molecular dynamics simulations in solution

JL Fattebert et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

Article Chemistry, Physical

Beyond Poisson-Boltzmann: Fluctuation effects and correlation functions

RR Netz et al.

EUROPEAN PHYSICAL JOURNAL E (2000)