Jianwei Sun

发表

Workhorse semilocal density functional for condensed matter physics and quantum chemistry.

Adrienn Ruzsinszky, Jianwei Sun, Gábor I Csonka, 2009, Physical review letters.

Performance of SCAN density functional for a set of ionic liquid ion pairs

Jianwei Sun, K. Karu, Maksin Mivsin, 2017, 1712.07904.

Accurate, precise, and efficient theoretical methods to calculate anion-π interaction energies in model structures.

A. Ruzsinszky, G. Csonka, Jianwei Sun, 2015, Journal of chemical theory and computation.

Strongly Constrained and Appropriately Normed Semilocal Density Functional.

Adrienn Ruzsinszky, Jianwei Sun, J. Perdew, 2015, Physical review letters.

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

Jianwei Sun, Haowei Peng, Xifan Wu, 2016, Nature chemistry.

Density functional theory is straying from the path toward the exact functional

M. G. Medvedev, John P. Perdew, Konstantin A. Lyssenko, 2017, Science.

Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality

J. Perdew, Jianwei Sun, J. Bates, 2017, Proceedings of the National Academy of Sciences.

Kramers-Kronig relations in media with spatial dispersion

Jianwei Sun, A. Puri, 1989 .

Ab initio description of the Bi2Sr2CaCu2O8+δ electronic structure

C. Lane, A. Bansil, B. Barbiellini, 2020, 2003.04034.

van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers

D. Srolovitz, Songsong Zhou, Jianwei Sun, 2015 .

Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA

J. Perdew, Xifan Wu, Yubo Zhang, 2017, 1702.04817.

Correlation energy of the uniform electron gas from an interpolation between high- and low-density limits

M. Seidl, J. Perdew, Jianwei Sun, 2010 .

Competing stripe and magnetic phases in the cuprates from first principles

J. Perdew, C. Lane, A. Bansil, 2019, Proceedings of the National Academy of Sciences.

The Lieb-Oxford Lower Bounds on the Coulomb Energy, Their Importance to Electron Density Functional Theory, and a Conjectured Tight Bound on Exchange

J. Perdew, Jianwei Sun, 2022, 2206.09974.

Exact constraints and appropriate norms in machine-learned exchange-correlation functionals.

Tom J. P. Irons, A. M. Teale, Yi Yao, 2022, The Journal of chemical physics.

The two pillars: density and spin-density functional theories

G. Scuseria, J. Perdew, A. Ruzsinszky, 2016 .

Ice phases under ambient and high pressure: Insights from density functional theory

J. Perdew, J. Tao, Jianwei Sun, 2013 .

SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials

M. Klein, J. Perdew, A. Ruzsinszky, 2015, 1511.01089.

Competing Incommensurate Spin Fluctuations and Magnetic Excitations in Infinite-Layer Nickelate Superconductors

C. Lane, A. Bansil, B. Barbiellini, 2022, 2208.08375.

Temperature control algorithms in dual control volume grand canonical molecular dynamics simulations of hydrogen diffusion in palladium.

Lucy T. Zhang, Jianwei Sun, 2007, The Journal of chemical physics.

Fingerprints of nematicity and competing orders in the infinite-layer nickelate

C. Lane, A. Bansil, B. Barbiellini, 2022, 2207.00184.

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems.

J. Perdew, Zeng-Hui Yang, Jianwei Sun, 2016, Journal of Chemical Physics.

Dependence of the structure and dynamics of liquid silicon on the choice of density functional approximation

M. Klein, Jianwei Sun, Richard C. Remsing, 2017 .

Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r2SCAN

J. Perdew, S. Ehlert, Jianwei Sun, 2022, Physical Review B.

Semilocal density functionals and constraint satisfaction

J. Perdew, R. Martin, B. Delley, 2016 .

Magnetic and f-electron effects in LaNiO2 and NdNiO2 nickelates with cuprate-like $$3{d}_{{x}^{2}-{y}^{2}}$$ band

C. Lane, A. Bansil, B. Barbiellini, 2021, Communications Physics.

Spinon excitations in the quasi-one-dimensional S=12 chain compound Cs4CuSb2Cl12

T. McQueen, Yubo Zhang, Jianwei Sun, 2020, Physical Review B.

Surface chiral metal in a bulk half-integer quantum Hall insulator

Kun Yang, V. Gopalan, F. Balakirev, 2019 .

First-principles calculation of spin and orbital contributions to magnetically ordered moments in Sr2IrO4

C. Lane, A. Bansil, Yubo Zhang, 2020, 2004.04759.

Energetics of MnO 2 polymorphs in density functional theory

G. Ceder, J. Perdew, D. Kitchaev, 2016 .

Exceptionally large anomalous Hall effect due to anticrossing of spin-split bands in the antiferromagnetic half-Heusler compound TbPtBi

D. Graf, Hsin Lin, BaoKai Wang, 2020, Physical Review B.

An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors

C. Lane, A. Bansil, Yubo Zhang, 2018 .

Critical role of magnetic moments on lattice dynamics in YBa${}_{2}$Cu${}_{3}$O${}_{6}$

C. Lane, A. Bansil, Yubo Zhang, 2022, 2210.06569.

Symmetry-breaking polymorphous descriptions for correlated materials without interelectronic U

A. Zunger, Yubo Zhang, Jianwei Sun, 2019, 1906.06467.

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

J. Perdew, Zeng-Hui Yang, Jianwei Sun, 2016 .

Reliable Lattice Dynamics from an Efficient Density Functional Approximation

Jianwei Sun, J. Ning, J. Furness, 2021, Chemistry of Materials.

Lattice constants from semilocal density functionals with zero-point phonon correction

J. Perdew, G. Csonka, Jianwei Sun, 2012 .

Energetics of MnO[subscript 2] polymorphs in density functional theory

G. Ceder, J. Perdew, D. Kitchaev, 2016 .

Paradox of Self-Interaction Correction

J. Perdew, A. Ruzsinszky, M. Pederson, 2015 .

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals.

J. Perdew, Jianwei Sun, J. Ning, 2021, The Journal of chemical physics.

Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations

C. Lane, A. Bansil, Yubo Zhang, 2020, npj Computational Materials.

Ab intio description of the electronic structure of high-temperature cuprate superconductors: A Comparative Density Functional Study

C. Lane, A. Bansil, Yubo Zhang, 2020 .

Antiferromagnetic ground state of La2CuO4 : A parameter-free ab initio description

C. Lane, A. Bansil, Yubo Zhang, 2018, Physical Review B.

An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors

C. Lane, A. Bansil, Yubo Zhang, 2018, Communications Physics.

Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories

J. Perdew, A. Ruzsinszky, Jianwei Sun, 2020, Proceedings of the National Academy of Sciences.

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

Adrienn Ruzsinszky, Jianwei Sun, Gábor I Csonka, 2009, Journal of chemical theory and computation.

Understanding band gaps of solids in generalized Kohn–Sham theory

Kieron Burke, Gustavo E. Scuseria, Haowei Peng, 2016, Proceedings of the National Academy of Sciences.

Improved Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme

J. Perdew, Zeng-Hui Yang, Jianwei Sun, 2016 .

More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme

Haowei Peng, John P. Perdew, Jianwei Sun, 2016, 1603.00512.

Coulomb correlation in noncollinear antiferromagnetic α -Mn

C. Lane, A. Bansil, B. Barbiellini, 2019, Physical Review B.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

R. O. Jones, P. Gori-Giorgi, G. Vignale, 2022, Physical chemistry chemical physics : PCCP.

Capturing the electron-electron cusp with the coupling-constant averaged exchange-correlation hole: A case study for Hooke's atoms.

Tom J. P. Irons, A. M. Teale, Jianwei Sun, 2023, The Journal of chemical physics.

Accurate and numerically efficient r$^2$SCAN meta-generalized gradient approximation

J. Perdew, Jianwei Sun, New Orleans., 2020, 2008.03374.

Enhancing the efficiency of density functionals with an improved iso-orbital indicator

Jianwei Sun, J. Furness, 2018, Physical Review B.

Competing stripe and magnetic phases in the cuprates from first principles

J. Perdew, C. Lane, A. Bansil, 2018, Proceedings of the National Academy of Sciences.

First-principles calculation of spin and orbital contributions to magnetically ordered moments in Sr_{2}IrO_{4}

Markiewicz, C. Lane, A. Bansil, 2020 .

Density functionals that recognize covalent, metallic, and weak bonds.

Robin Haunschild, Bing Xiao, Adrienn Ruzsinszky, 2013, Physical review letters.

Emergence of competing electronic states from non-integer nuclear charges

Jianwei Sun, J. Furness, Ruiqi Zhang, 2023, 2303.02264.

Peierls distortion driven multi-orbital origin of charge density waves in the undoped infinite-layer nickelate

C. Lane, A. Bansil, B. Barbiellini, 2022, 2207.00184.

f-Electron and Magnetic Ordering Effects in Nickelates LaNiO2 and NdNiO2: Remarkable Role of The Cuprate-Like 3dx2-y2 Band

C. Lane, A. Bansil, B. Barbiellini, 2020, 2009.05816.

Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

Gustavo E. Scuseria, John P. Perdew, Jianwei Sun, 2015, 1509.03251.

Semilocal density functional obeying a strongly tightened bound for exchange

Adrienn Ruzsinszky, Jianwei Sun, J. Perdew, 2015, Proceedings of the National Academy of Sciences.

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence.

Ireneusz W. Bulik, R. Haunschild, G. Scuseria, 2013, The Journal of chemical physics.

Subtlety of TiO2 phase stability: Reliability of the density functional theory predictions and persistence of the self-interaction error.

Yubo Zhang, Jianwei Sun, B. Xiao, 2019, The Journal of chemical physics.

Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors

J. Perdew, Jianwei Sun, Abhirup Patra, 2018, Physical Review B.

Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions.

J. Perdew, A. Ruzsinszky, J. Tao, 2013, Journal of chemical theory and computation.

Accurate Critical Pressures for Structural Phase Transitions of Group IV, III-V, and II-VI Compounds from the SCAN Density Functional

J. Perdew, Jianwei Sun, C. Shahi, 2018 .

Response to Comment on “Density functional theory is straying from the path toward the exact functional”

J. Perdew, K. Lyssenko, Jianwei Sun, 2017, Science.

Extension to Negative Values of the Coupling Constant of Adiabatic Connection for Interaction-Strength Interpolation.

Jianwei Sun, Jianwei Sun, 2009, Journal of chemical theory and computation.

Accurate fi rst-principles structures and energies of diversely bonded systems from an ef fi cient density functional

M. Klein, J. Perdew, A. Ruzsinszky, 2016 .

Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr

R. Haunschild, G. Scuseria, J. Perdew, 2013 .

Efficient first-principles prediction of solid stability: Towards chemical accuracy

Gerbrand Ceder, Tina Chen, Haowei Peng, 2018, npj Computational Materials.

First-Principles Prediction of a Stable Hexagonal Phase of CH3NH3PbI3

A. Thind, Jianwei Sun, Rohan Mishra, 2017 .

Examining the order-of-limits problem and lattice constant performance of the Tao-Mo functional.

A. Ruzsinszky, Jianwei Sun, N. Sengupta, 2020, The Journal of chemical physics.

Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design.

M. Klein, Shuhua Li, Wei Li, 2015, The journal of physical chemistry. B.

Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation.

Bing Xiao, Adrienn Ruzsinszky, Jianwei Sun, 2012, The Journal of chemical physics.

A meta-GGA Made Free of the Order of Limits Anomaly.

A. Ruzsinszky, G. Csonka, Jianwei Sun, 2012, Journal of chemical theory and computation.

Erratum: Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry [Phys. Rev. Lett. 103 , 026403 (2009)]

J. Perdew, A. Ruzsinszky, G. Csonka, 2011 .

Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional

J. Perdew, A. Ruzsinszky, G. Kresse, 2011 .

Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r$^{2}$SCAN+rVV10

J. Perdew, S. Ehlert, Jianwei Sun, 2022, 2204.11717.

Accurate and Numerically Efficient r 2 SCAN Meta-Generalized Gradient Approximation

J. Perdew, Jianwei Sun, J. Ning, 2020 .

A paradigm system for strong correlation and charge transfer competition

Jianwei Sun, J. Furness, Ruiqi Zhang, 2021, 2103.03178.

Correction to "Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation".

J. Perdew, Jianwei Sun, J. Ning, 2020, The journal of physical chemistry letters.

r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications.

J. Perdew, S. Ehlert, U. Huniar, 2020, The Journal of chemical physics.

Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

Georg Kresse, Gábor I. Csonka, John P. Perdew, 2011 .

Subtle metastability of the layered magnetic topological insulator MnBi2Te4 from weak interactions

Jianwei Sun, Z. Mao, Yanglin Zhu, 2019, npj Computational Materials.

Gedanken densities and exact constraints in density functional theory.

Kieron Burke, Adrienn Ruzsinszky, Jianwei Sun, 2014, The Journal of chemical physics.

Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues.

T. Heine, Jianwei Sun, Hongde Yu, 2023, Journal of chemical theory and computation.

Large Topological Hall Effect and Spiral Magnetic Order in the Weyl Semimetal SmAlSi

J. Gaudet, D. Graf, P. Blaha, 2023, Physical Review X.

Understanding the Quantum Oscillation Spectrum of Heavy-fermion Compound SmB6

C. Lane, A. Bansil, Yubo Zhang, 2020 .

Comparative first-principles study of elastic constants of covalent and ionic materials with LDA, GGA, and meta-GGA functionals and the prediction of mechanical hardness

Rong Yu, Jianwei Sun, J. Ning, 2021, Science China Technological Sciences.

Bonding in the metallic molecular solid α-Gallium

M. Klein, U. Waghmare, Jianwei Sun, 2018, Molecular Physics.

Erratum: "Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems" [J. Chem. Phys. 144, 191101 (2016)].

J. Perdew, Zeng-Hui Yang, Jianwei Sun, 2016, The Journal of chemical physics.

Composition-induced type I and direct bandgap transition metal dichalcogenides alloy vertical heterojunctions.

D. Srolovitz, Songsong Zhou, Jianwei Sun, 2019, Nanoscale.

MoS2 edges and heterophase interfaces: energy, structure and phase engineering

D. Srolovitz, Songsong Zhou, Jianwei Sun, 2017 .

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian

J. Perdew, U. Waghmare, Jianwei Sun, 2017 .

Refined description of liquid and supercooled silicon from ab initio simulations

M. Klein, Jianwei Sun, Richard C. Remsing, 2018 .

Testing the r2SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction

Christopher J. Bartel, J. Perdew, C. Wolverton, 2022, ACS materials Au.

Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes

J. Peralta, M. Pederson, Jianwei Sun, 2023, Journal of chemical theory and computation.

Response to Comment on “Density functional theory is straying from the path toward the exact functional”

J. Perdew, K. Lyssenko, Jianwei Sun, 2017, Science.

Challenges for density functional theory in simulating metal-metal singlet bonding: a case study of dimerized VO2

J. Perdew, Jianwei Sun, Baichen Lin, 2023, 2310.05402.

Enhancing the efficiency of density functionals with a novel iso-orbital indicator

Jianwei Sun, J. Furness, 2019 .

Effect of the orbital-overlap dependence on Meta Generalized Gradient Approximation

J. Perdew, A. Ruzsinszky, Jianwei Sun, 2012 .

Why density functionals should not be judged primarily by atomization energies

J. Perdew, A. Ruzsinszky, G. Csonka, 2016 .

Accurate, precise, and efficient theoretical methods to calculate anion-π interaction energies in model structures.

A. Ruzsinszky, G. Csonka, Jianwei Sun, 2015, Journal of chemical theory and computation.

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

A. Ruzsinszky, C. Lane, A. Bansil, 2016, Scientific Reports.

Reference Determinant Dependence of the Random Phase Approximation in 3d Transition Metal Chemistry.

A. Ruzsinszky, G. Csonka, Jianwei Sun, 2017, Journal of chemical theory and computation.