A5076344014- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Surface and Thin Film Phenomena
- Spectroscopy and Quantum Chemical Studies
- 2D Materials and Applications
- High-pressure geophysics and materials
- Physics of Superconductivity and Magnetism
- Semiconductor materials and devices
- Graphene research and applications
- Electron and X-Ray Spectroscopy Techniques
- X-ray Diffraction in Crystallography
- Catalysis and Oxidation Reactions
- Advanced Condensed Matter Physics
- Topological Materials and Phenomena
- Boron and Carbon Nanomaterials Research
- Quantum, superfluid, helium dynamics
- Superconductivity in MgB2 and Alloys
- Mechanical and Optical Resonators
- MXene and MAX Phase Materials
- Molecular Junctions and Nanostructures
- Advanced Thermodynamics and Statistical Mechanics
- Advancements in Battery Materials
- Experimental and Theoretical Physics Studies
- Chemical and Physical Studies
- Ionosphere and magnetosphere dynamics
Rutgers, The State University of New Jersey
2020-2024
Rutgers Sexual and Reproductive Health and Rights
2021-2023
Jilin University
2015-2022
Rütgers (Germany)
2022
State Key Laboratory of Superhard Materials
2015-2021
Tianjin Medical University
2021
Jilin Medical University
2019
Crystal structure prediction has been a subject of topical interest but remains substantial challenge especially for complex structures as it deals with the global minimization extremely rugged high-dimensional potential energy surface. In this paper, symmetry-orientated divide-and-conquer scheme was proposed to construct symmetry tree graph, where entire search space is decomposed into finite number dependent subspaces. An artificial intelligence-based selection strategy subsequently...
Abstract Designing new cathodes with high capacity and moderate potential is the key to breaking energy density ceiling imposed by current intercalation chemistry on rechargeable batteries. The carbonaceous materials provide capacities but their low potentials limit application anodes. Here, we show that Fermi level tuning p-type doping can be an effective way of dramatically raising electrode potential. We demonstrate Li(Na)BCF2/Li(Na)B2C2F2 exhibit such change in level, enabling them...
Vanadium hexacyanoferrate (VHCF) with an open-framework crystal structure is a promising cathode material for rechargeable aqueous metal-ion batteries owing to its high electrochemical performance and easy synthesis. In this paper, vanadium cathodes were first used constructing sodium-ion (VHCF/WO3) tested in the new-type electrolyte (NaP-4.6) consisting of polyethylene glycol (PEG)/H2O/NaClO4 low H+ concentration (molar ratio [H2O]/[Na+] 4.6), which has stability at current density as 1000...
The theorems of density functional theory (DFT) establish bijective maps between the local external potential a many-body system and its electron density, wavefunction and, therefore, one-particle reduced matrix. Building on this foundation, we show that machine learning models based one-electron matrix can be used to generate surrogate electronic structure methods. We surrogates hybrid DFT, Hartree-Fock full configuration interaction theories for systems ranging from small molecules such as...
Abstract In silico materials design is hampered by the computational complexity of Kohn–Sham DFT, which scales cubically with system size. Owing to development new‐generation kinetic energy density functionals (KEDFs), orbital‐free DFT (OFDFT) can now be successfully applied a large class semiconductors and such finite systems as quantum dots metal clusters. this work, we present DFTpy, an open‐source software implementing OFDFT written entirely in Python 3 outsourcing computationally...
Cervical cancer is one of the most diagnosed malignancies among females. The 5-fluorouracil (5-Fu) a widely used chemotherapeutic agent against diverse cancers. Despite initially encouraging progresses, fraction cervical patients developed 5-Fu resistance. We detected that nuclear-rich transcripts 1 (NEAT1) was significantly up-regulated in tissues and cell lines. Moreover, NEAT1 positively associated with Furthermore, expression resistant CaSki cells. Knocking down by shRNA dramatically...
Hydrogen at extreme temperatures and pressures is of key relevance for cutting-edge technological applications, with inertial confinement fusion research being a prime example. In addition, it ubiquitous throughout our universe naturally occurs in variety astrophysical objects. the present work, we exact ab initio path integral Monte Carlo (PIMC) results electronic density warm dense hydrogen along line constant degeneracy across broad range densities. Using well-known concept reduced...
Abstract The kinetic energy (KE) kernel, which is defined as the second order functional derivative of KE with respect to density, key ingredient construction models for orbital free density theory (OFDFT) applications. For solids, kernels are usually approximated using uniform electron gas (UEG) model or UEG-with-gap model. These do not have knowledge about core electrons since there no orbitals directly available couple nonlocal pseudopotentials. To illuminate this aspect, we provide a...
The adsorption of atoms is one the efficient approaches for functionalizing two-dimensional (2D) layer materials with desirable properties. structural knowledge adsorbed on 2D crucial understanding their functional performance. Here we propose a versatile method predicting structures via swarm-intelligence-based CALYPSO structure-prediction method. Several techniques are implemented to improve efficiency structure searching, including fixed sites, constraints symmetry and distance during...
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using subsequent dynamics. This leads to massive reduction of the simulation time without any sacrifice in accuracy. assess this finding across systems different sizes and temperature, warm dense matter regime. To end, we use cosine distance between series radial...
In this work, we report the development and assessment of nonadiabatic molecular dynamics approach with electronic structure calculations based on linearly scaling subsystem density functional method. The is implemented in an open-source embedded Quantum Espresso/Libra software specially designed for simulations extended systems. As proof applicability method to large condensed-matter systems, examine nonradiative relaxation excess excitation energy pentacene crystals simulation supercells...
Abstract High pressure can drastically alter chemical bonding and produce exotic compounds that defy conventional wisdom. Especially significant are pertaining to oxygen cycles inside Earth, which hold key understanding major geological events impact the environment essential life on Earth. Here we report discovery of pressure-stabilized divalent ozonide CaO 3 crystal exhibits intriguing oxidation states with profound implications. Our computational study identifies a crystalline phase by...
The electron-deficient nature of boron endows isolated clusters with a variety interesting structural and bonding properties that can be further enriched through metal doping. In the current work, we report electronic series chromium-doped clusters. global minimum structures for CrB n an even number ranging from 8 to 22 are proposed extensive first-principles swarm-intelligence structure searches. Half-sandwich found preferred CrB8, CrB10, CrB12 CrB14 transform drum-like at CrB16 cluster....
Nonlocal kinetic energy functionals with a density-dependent kernel are the most accurate available for carrying out orbital-free density functional theory simulations. Among them, Huang and Carter (HC) [Huang Carter, Phys. Rev. B 81, 045206 (2010)] is bulk semiconductors. A major hurdle in applying HC to nonbulk systems (such as clusters surfaces which have at least one nonperiodic dimension where decays zero) lies its numerical instability large values of reduced gradient,...
Orbital-free density functional theory constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends on the employed kinetic energy (KE) functional, which has be supplied as an external input. In this work we consider several nonlocal and Laplacian-level KE functionals use harmonic perturbation compute static response at $T=0$ K in linear beyond-linear regimes. We...
As the prototype of MB6 (M = alkaline-earth and rare-earth metals) compounds, YB6 possesses highest superconducting critical temperature in this family at ambient pressure. Here, we performed a first principle exploration on chemical bonding states corresponding electronic properties high Two phases with Cmcm I4/mmm space groups are predicted using CALYPSO method, energetically more stable than previously proposed structures. The B covalent network is eventually evolved from B6 octahedron...
We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends applicability of to system sizes beyond nanoscale while retaining accuracy required be predictive. OE-SCF is iterative where (typically computationally expensive) Pauli potential treated as external and updated after each iteration. Because only up a dozen iterations are needed reach convergence, dramatically outperforms current solvers. Employing merely single...
For an electronic system, given a mean field method and distribution of orbital occupation numbers that are close to the natural occupations correlated we provide formal evidence computational support hypothesis entropy (or more precisely -σS, where σ is parameter S entropy) such good approximation correlation energy. Underpinning mild assumptions: energy strictly functional numbers, derive from invertible distribution. Computational centers around employing different methods number...
Abstract Recently, Ag 2 Te was experimentally confirmed to be a 3D topological insulator (TI) at ambient pressure. However, the high-pressure behaviors and properties of were rarely reported. Here, pressure-induced electronic transition (ETT) is firstly found in 1.8 GPa. Before ETT, positive pressure coefficient bulk band-gap, which TIs family, by both first-principle calculations situ resistivity measurements. The electrical obtained room temperature shows maximum GPa, nearly 3.3 times that...
We present ab initio simulations based on subsystem DFT of group 10 aqua ions accurately compared against experimental data hydration structure. Our provide insights into the molecular structures and dynamics shells, offering recalibrated interpretations results. observe a soft, but distinct second shell in Palladium (Pd) due to balance between thermal fluctuations, metal–water interactions, hydrogen bonding. Nickel (Ni) platinum (Pt) exhibit more rigid shells. Notably, our align with...