Explanipedia

Neuroimaging Characteristics of Pruritus Induced by Eczema: An fMRI Study Open

Tae‐eun Kim, Jin Li, Larissa Tao, Jianmin Tao, Xiao‐Ping Wei · 2025

Objective To explore the neuroimaging characteristics of eczema‐induced pruritus with resting‐state functional magnetic resonance imaging (rs‐fMRI). Methods A total of 42 patients with eczema were recruited in the PE group, and 42 healthy …

Microphysical Characteristics of Warm-Season Precipitation in Eastern Coastal China Open

Dongdong Wang, Siyao Yue, Xiuying Gu, Sheng Chen, Shengjun Zhang , et al. · 2025

Density functional with full exact exchange, balanced nonlocality of correlations, and constraint satisfaction Open

Jianmin Tao, John P. Perdew, Viktor N. Staroverov, Gustavo E. Scuseria · 2024

We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating …

Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials Open

Hong Tang, Shah Tanvir ur Rahman Chowdhury, Jianmin Tao, John P. Perdew · 2020

Standard density functionals like Perdew-Burke-Ernzerhof (PBE) or Strongly Constrained and Appropriately Normed (SCAN) need a correction to account for long-range van der Waals (vdW) interaction. The damped Zaremba-Kohn model (dZK) starts …

van der Waals Correction to the Physisorption of Graphene on Metal Surfaces Open

Hong Tang, Jianmin Tao, Adrienn Ruzsinszky, John P. Perdew · 2019

Adsorption is a scientifically and technologically important interfacial phenomenon, which however presents challenges to conventional density functional theory (DFT) due to the long-range van der Waals (vdW) interactions. We have develope…

Erratum: Modeling the physisorption of graphene on metals [Phys. Rev. B <b>97</b>, 165403 (2018)] Open

Jianmin Tao, Hong Tang, A. K. Patra, Puskar Bhattarai, John P. Perdew · 2019

Received 12 February 2019DOI:https://doi.org/10.1103/PhysRevB.99.169901©2019 American Physical SocietyPhysics Subject Headings (PhySH)Research AreasAdsorptionVan der Waals interactionPhysical SystemsGrapheneTechniquesApproximation methods …

Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn–Sham potential Open

Egor Ospadov, Jianmin Tao, Viktor N. Staroverov, John P. Perdew · 2018

Significance Can quantum mechanics predict a well-defined and chemically intuitive size and shape for an atom or a molecule? We show that the bounding surface of a chemical species can be naturally defined as the classical turning surface …

Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional Open

Yuxiang Mo, Hong Tang, Arun Bansil, Jianmin Tao · 2018

Accurate prediction of lattice constants is very important in applications of density functional theory. In this work, we assess the efficacy of a non-empirical meta-generalized gradient approximation proposed by Tao and Mo (TM) by calcula…

First-principles study of the binding energy between nanostructures and its scaling with system size Open

Jianmin Tao, Yang Jiao, Yuxiang Mo, Zeng-Hui Yang, Jian‐Xin Zhu , et al. · 2018

The equilibrium van der Waals binding energy is an important factor in the design of materials and devices. However, it presents great computational challenges for materials built up from nanostructures. Here we investigate the binding-ene…

Modeling the physisorption of graphene on metals Open

Jianmin Tao, Hong Tang, A. K. Patra, Puskar Bhattarai, John P. Perdew · 2018

Many processes of technological and fundamental importance occur on surfaces. Adsorption is one of these phenomena that has received the most attention. However, it presents a great challenge to conventional density functional theory. By s…

Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures Open

Jianmin Tao, John P. Perdew, Hong Tang, Chandra Shahi · 2018

Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or n…

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density Open

Jianmin Tao, Lin -Hui Ye, Yuhua Duan · 2017

The primary goal of Kohn–Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the…

Screened van der Waals correction to density functional theory for solids Open

Jianmin Tao, Fan Zheng, Julian Gebhardt, John P. Perdew, Andrew M. Rappe · 2017

The Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation to the exchange-correlation energy is widely used in materials science. For many solids it somewhat overestimates lattice constants and underestimates cohesive energies. W…

Geometric Derivation of the Stress Tensor of the Homogeneous Electron Gas Open

Jianmin Tao, Giovanni Vignale, Jian‐Xin Zhu · 2017

The foundation of many approximations in time-dependent density functional theory (TDDFT) lies in the theory of the homogeneous electron gas. However, unlike the ground-state DFT, in which the exchange-correlation potential of the homogene…

Energetic Study of Clusters and Reaction Barrier Heights from Efficient Semilocal Density Functionals Open

Guocai Tian, Yuxiang Mo, Jianmin Tao · 2017

The accurate first-principles prediction of the energetic properties of molecules and clusters from efficient semilocal density functionals is of broad interest. Here we study the performance of a non-empirical Tao-Mo (TM) density function…

Comparative study of semilocal density functionals on solids and surfaces Open

Yuxiang Mo, Guocai Tian, Jianmin Tao · 2017

Semilocal exchange hole with an application to range-separated density functionals Open

Jianmin Tao, Ireneusz W. Bulik, Gustavo E. Scuseria · 2017

The exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional but also serves as a local ingredient for nonlocal range-separated density fu…

Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces Open

Yuxiang Mo, Roberto Car, Viktor N. Staroverov, Gustavo E. Scuseria, Jianmin Tao · 2017

Recently, Tao and Mo developed a semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density-matrix expansion corrected to reproduce the fourth-order gradient expansion of the exchange …

Frequency-dependent dielectric function of semiconductors with application to physisorption Open

Fan Zheng, Jianmin Tao, Andrew M. Rappe · 2017

Furthermore, the dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the stu…

Performance of a nonempirical exchange functional from density matrix expansion: comparative study with different correlations Open

Yuxiang Mo, Guocai Tian, Jianmin Tao · 2017

Recently, Tao and Mo proposed a meta-generalized gradient approximation for the exchange–correlation energy with remarkable accuracy for molecules, solids, and surfaces.

Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes Open

Yuxiang Mo, Guocai Tian, Roberto Car, Viktor N. Staroverov, Gustavo E. Scuseria , et al. · 2016

Recently, Tao and Mo derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the 6-311++G(3df,3pd) b…

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry Open

Jianmin Tao, Yuxiang Mo · 2016

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exc…

Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability Open

Jianmin Tao, Andrew M. Rappe · 2016

Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in th…

Erratum: Quantum Stress Focusing in Descriptive Chemistry [Phys. Rev. Lett.<b>100</b>, 206405 (2008)] Open

Jianmin Tao, Giovanni Vignale, I. V. Tokatly · 2015

Quantum pressure and chemical bonding: Influence of magnetic fields on electron localization Open

Jianmin Tao, Shi Liu, Fan Zheng, Andrew M. Rappe · 2015

Chemical bonding is the central concept of chemistry that has been used to explain the properties of molecules and solids as well as chemical processes. In recent years, considerable progress has been made toward a simple and yet fundament…

Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes Open

Jianmin Tao, Jing Yang, Andrew M. Rappe · 2015

Sublimation energy is one of the most important properties of molecular crystals, but it is difficult to study, because the attractive long-range van der Waals (vdW) interaction plays an important role. Here, we apply efficient semilocal d…

Van der Waals coefficients beyond the classical shell model Open

Jianmin Tao, Yuan Fang, Hao Pan, Gustavo E. Scuseria, Adrienn Ruzsinszky , et al. · 2015

Van der Waals (vdW) coefficients can be accurately generated and understood by modelling the dynamic multipole polarizability of each interacting object. Accurate static polarizabilities are the key to accurate dynamic polarizabilities and…

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