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。DFTpy: An efficient and object-oriented platform for orbital-freeDFTsimulations
Xuecheng Shao et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)
Analysis of the kinetic energy functional in the generalized gradient approximation
Hector I. Francisco et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Artificial neural networks for the kinetic energy functional of non-interacting fermions
S. Alireza Ghasemi et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Demystifying the Stern layer at a metal-electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer
Xuepeng Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Grand-Canonical Model of Electrochemical Double Layers from a Hybrid Density-Potential Functional
Jun Huang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Exact orbital-free kinetic energy functional for general many-electron systems
Thomas Pope et al.
FRONTIERS OF PHYSICS (2020)
The electrochemical interface in first -principles calculations
Kathleen Schwarz et al.
SURFACE SCIENCE REPORTS (2020)
Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
Paul Clabaut et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Potential of zero charge and surface charging relation of metal-solution interphases from a constant-potential jellium-Poisson-Boltzmann model
Jun Huang et al.
PHYSICAL REVIEW B (2020)
Towards accurate orbital-free simulations: A generalized gradient approximation for the noninteracting free energy density functional
K. Luo et al.
PHYSICAL REVIEW B (2020)
Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics
Olaf M. Magnussen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Performance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional Theory
Lucian A. Constantin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Grand canonical simulations of electrochemical interfaces in implicit solvation models
Nicolas G. Hormann et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Implicit self-consistent electrolyte model in plane-wave density-functional theory
Kiran Mathew et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Nonlocal statistical field theory of dipolar particles in electrolyte solutions
Yury A. Budkov
JOURNAL OF PHYSICS-CONDENSED MATTER (2018)
Approaching the self-consistency challenge of electrocatalysis with theory and computation
Mohammad Javad Eslamibidgoli et al.
CURRENT OPINION IN ELECTROCHEMISTRY (2018)
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry
Ravishankar Sundararaman et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Energy and fuels from electrochemical interfaces
Vojislav R. Stamenkovic et al.
NATURE MATERIALS (2017)
Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory
S. Nishihara et al.
PHYSICAL REVIEW B (2017)
ATLAS: A real-space finite-difference implementation of orbital-free density functional theory
Wenhui Mi et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
Mohan Chen et al.
COMPUTER PHYSICS COMMUNICATIONS (2015)
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)
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Kiran Mathew et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media
Manman Ma et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Orbital-free density functional theory implementation with the projector augmented-wave method
Jouko Lehtomaki et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
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)
Decrease of permittivity of an electrolyte solution near a charged surface due to saturation and excluded volume effects
Ekaterina Gongadze et al.
BIOELECTROCHEMISTRY (2012)
Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations
Valentin V. Karasiev et al.
PHYSICAL REVIEW B (2012)
Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
Kendra Letchworth-Weaver et al.
PHYSICAL REVIEW B (2012)
Molecular Dynamics Simulation of the AgCl/Electrolyte Interfacial Capacity
Piotr Zarzycki et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Fundamental measure theory for hard-sphere mixtures: a review
Roland Roth
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Variational approach for electrolyte solutions: From dielectric interfaces to charged nanopores
Sahin Buyukdagli et al.
PHYSICAL REVIEW E (2010)
The role of image charges in the interactions between colloidal particles
Marius M. Hatlo et al.
SOFT MATTER (2008)
Dipolar Poisson-Boltzmann equation: Ions and dipoles close to charge interfaces
Ariel Abrashkin et al.
PHYSICAL REVIEW LETTERS (2007)
Joint density-functional theory for electronic structure of solvated systems
S. A. Petrosyan et al.
PHYSICAL REVIEW B (2007)
Non-periodic finite-element formulation of orbital-free density functional theory
Vikram Gavini et al.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS (2007)
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)
A variational field theory for solutions of charged, rigid particles
L Lue
FLUID PHASE EQUILIBRIA (2006)
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
M Otani et al.
PHYSICAL REVIEW B (2006)
Density functional theory for efficient ab initio molecular dynamics simulations in solution
JL Fattebert et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Adsorption of large ions from an electrolyte solution: a modified Poisson-Boltzmann equation
I Borukhov et al.
ELECTROCHIMICA ACTA (2000)
Beyond Poisson-Boltzmann: Fluctuation effects and correlation functions
RR Netz et al.
EUROPEAN PHYSICAL JOURNAL E (2000)