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RESEARCH PAPER · Physics Today · 2015

A half century of density functional theory

Andrew Zangwill

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A half century of density functional theoryOriginalSeveral interesting phenomena on high-spin states: electric rotation, stapler band, shear band and pseudospin partner bands1New developments in classical density functional theory158Insights into phase transitions and entanglement from density functional theory6Improved treatment of exact exchange in Quantum ESPRESSO52Dirac's dream: Understanding metal sorption by geomedia using density functional theory19Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional69Beating Darwin-Bragg losses in lab-based ultrafast x-ray experiments3The index of dispersion as a metric of quanta – unravelling the Fano factor8A tryst with density0Solving many-body Schrödinger equations with kinetic energy partition method3Symmetry properties of the electron density and following from it limits on the KS-DFT applications15Prestige Asymmetry in American Physics: Aspirations, Applications, and the Purloined Letter Effect20Studies of complex materials with various strengths of electronic correlation0Functional renormalization group and Kohn–Sham scheme in density functional theory32Synergy between Experimental and Theoretical Results of Some Reactions of Annelated 1,3-Azaphospholes8Modeling electronic structure and spectroscopy of correlated materials, 2D thin films and their heterostructures0Functional renormalization-group calculation of the equation of state of one-dimensional uniform matter inspired by the Hohenberg-Kohn theorem22Temperature-dependent terahertz vibrational spectra of tetracycline and its degradation products27Optical absorption and energy loss spectroscopy of single-walled carbon nanotubes11High pressure effects on the excitation spectra and dipole properties of Li, Be+, and B2+ atoms under confinement11A thermodynamic description of the glass state and the glass transition15Vibrational spectral and structural characterization of multicomponent ternary co-crystal formation within acetazolamide, nicotinamide and 2-pyridone37Many-electron theory based on a similarity transformation and a condensate reference system1Why are theorists excited about exotic nuclei?8Machine-learning-assisted modeling23Squeezed hydrogen and helium don’t mix0Non-Nuclear maxima and the universality of Bright Wilson’s justification of the first Hohenberg Kohn theorem revisited16An Entropic Approach to Classical Density Functional Theory1Modern State of the Conventional DFT Method Studies and the Limits Following from the Quantum State of the System and Its Total Spin1Quantum materials out of equilibrium6Recent Advances in Cartesian-Grid DFT in Atoms and Molecules6Predicting vertical ionization potential of polumer electrolytes with first-principles approaches0Stability of the metastable β'-Cu4Ti phase in Cu Ti alloys: Role of the Ti content25Enriching the electronic populations of D-π-A type ON-OFF solar switches with sp hybridization: A TD-DFT possibility to create pull-push effect10Strengthening of Cu-Ti alloys by stabilization of metastable β′ phase with addition of Gd element12Stabilization of the metastable βʹ phase by forming Cu4(Ti,Sc) crystal structure in Cu–Ti alloys9Predicting the heat of formation and energy above convex hull of 2D MXenes using machine-learning methods6Multi-port acoustic beam splitter based on multi-level stimulated Raman adiabatic passage0Adsorption and heat/mass transfer implications of L-lysine aspartate as a calcite scale inhibitor: insights from molecular dynamics and quantum chemical calculations0Effects of solute additions on heterogeneous nucleation of α-Mg in ALN/AZ91 composite melt: A first-principles study0

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  1. Several interesting phenomena on high-spin states: electric rotation, stapler band, shear band and pseudospin partner bands

    Zhongguo kexue. Wulixue Lixue Tianwenxue · 2015-12-15

    ShouYu WANG

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  2. New developments in classical density functional theory

    Journal of Physics Condensed Matter · 2016-04-26

    Robert Evans, Martin Oettel, Roland Roth, Gerhard Kahl

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  3. Insights into phase transitions and entanglement from density functional theory

    New Journal of Physics · 2016-11-21

    Bo-Bo Wei

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  4. Improved treatment of exact exchange in Quantum ESPRESSO

    Computer Physics Communications · 2017-01-18

    Taylor Barnes, Thorsten Kurth, Pierre Carrier, Nathan Wichmann, David Prendergast, Paul R. C. Kent, Jack R. Deslippe

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  5. Dirac's dream: Understanding metal sorption by geomedia using density functional theory

    Chemical Geology · 2017-01-23

    Kideok D. Kwon, Garrison Sposito

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

    Scientific Reports · 2017-03-23

    Ioana Gianina Buda, Christopher Lane, B. Barbiellini, Adrienn Ruzsinszky, Jianwei Sun, Arun Bansil

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  7. Beating Darwin-Bragg losses in lab-based ultrafast x-ray experiments

    Structural Dynamics · 2017-03-24

    Wilfred K. Fullagar, Jens Uhlig, Ujjwal Mandal, Dharmalingam Kurunthu, Amal El Nahhas, H. Tatsuno, Alireza Honarfar, Fredrik Parnefjord Gustafsson, Villy Sundström, Mikko R. J. Palosaari, Kimmo M. Kinnunen, Ilari J. Maasilta, Luis Miaja‐Avila, G. C. O’Neil, Young Il Joe, Daniel S. Swetz, Joel N. Ullom

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  8. The index of dispersion as a metric of quanta – unravelling the Fano factor

    Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2017-07-28

    Wilfred K. Fullagar, Mahsa Paziresh, Shane Latham, Glenn R. Myers, Andrew Maurice Kingston

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  9. A tryst with density

    Resonance · 2017-08-01

    Shobhana Narasimhan

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  10. Solving many-body Schrödinger equations with kinetic energy partition method

    Annals of Physics · 2017-11-07

    Yu‐Hsin Chen, Sheng Der Chao

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  11. Symmetry properties of the electron density and following from it limits on the KS-DFT applications

    Molecular Physics · 2017-11-15

    Ilya G. Kaplan

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  12. Prestige Asymmetry in American Physics: Aspirations, Applications, and the Purloined Letter Effect

    Science in Context · 2017-12-01

    Joseph D. Martin

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  13. Studies of complex materials with various strengths of electronic correlation

    Unknown journal · 2018-01-01

    Ioana Gianina Buda

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  14. Functional renormalization group and Kohn–Sham scheme in density functional theory

    Physics Letters B · 2018-02-21

    Haozhao Liang, Yifei Niu, Tetsuo Hatsuda

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  15. Synergy between Experimental and Theoretical Results of Some Reactions of Annelated 1,3-Azaphospholes

    Molecules · 2018-05-27

    Raj K. Bansal, Raakhi Gupta, Manjinder Kour

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  16. Modeling electronic structure and spectroscopy of correlated materials, 2D thin films and their heterostructures

    Unknown journal · 2019-01-01

    Christopher Lane

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  17. Functional renormalization-group calculation of the equation of state of one-dimensional uniform matter inspired by the Hohenberg-Kohn theorem

    Physical Review C · 2019-02-01

    Takeru Yokota, Kenichi Yoshida, Teiji Kunihiro

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  18. Temperature-dependent terahertz vibrational spectra of tetracycline and its degradation products

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2019-05-28

    Lijuan Xie, Chen Wang, Min Chen, Biaobing Jin, Ruiyun Zhou, Yuxin Huang, S. F. Hameed, Yibin B. Ying

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  19. Optical absorption and energy loss spectroscopy of single-walled carbon nanotubes

    Physical review. B./Physical review. B · 2019-12-16

    María Rosa Preciado-Rivas, Victor Alexander Torres-Sánchez, Duncan John Mowbray

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  20. High pressure effects on the excitation spectra and dipole properties of Li, Be+, and B2+ atoms under confinement

    Matter and Radiation at Extremes · 2020-03-01

    César Martínez‐Flores, R. Cabrera‐Trujillo

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  21. A thermodynamic description of the glass state and the glass transition

    Journal of Physics Communications · 2020-08-11

    Koun Shirai

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  22. Vibrational spectral and structural characterization of multicomponent ternary co-crystal formation within acetazolamide, nicotinamide and 2-pyridone

    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2020-09-01

    Jiyuan Fang, Ziming Zhang, Yanhua Bo, Jiadan Xue, Yaguo Wang, Jianjun Liu, Jianyuan Qin, Zhi Hong, Yong Du

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  23. Many-electron theory based on a similarity transformation and a condensate reference system

    Theoretical Chemistry Accounts · 2020-11-20

    Alexander Quandt

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  24. Why are theorists excited about exotic nuclei?

    Physics Today · 2021-05-01

    Filomena M. Nunes

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  25. Machine-learning-assisted modeling

    Physics Today · 2021-07-01

    E Weinan, Jiequn Han, Linfeng Zhang

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  26. Squeezed hydrogen and helium don’t mix

    Physics Today · 2021-08-01

    Alex Lopatka

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  27. Non-Nuclear maxima and the universality of Bright Wilson’s justification of the first Hohenberg Kohn theorem revisited

    Chemical Physics Letters · 2021-08-02

    James S. M. Anderson, Lou Massa, Cherif Farid Matta

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  28. An Entropic Approach to Classical Density Functional Theory

    International Workshop on Bayesian Inference and Maximum Entropy Methods in Science and Engineering (MaxEnt) · 2021-12-24

    Ahmad Yousefi, Ariel Caticha

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  29. Modern State of the Conventional DFT Method Studies and the Limits Following from the Quantum State of the System and Its Total Spin

    IntechOpen eBooks · 2022-04-29

    Ilya G. Kaplan

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  30. Quantum materials out of equilibrium

    Physics Today · 2022-05-01

    Martin Rodriguez-Vega, Maia G. Vergniory, Gregory A. Fiete

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  31. Recent Advances in Cartesian-Grid DFT in Atoms and Molecules

    Frontiers in Chemistry · 2022-07-22

    Sangita Majumdar, Amlan K. Roy

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  32. Predicting vertical ionization potential of polumer electrolytes with first-principles approaches

    Unknown journal · 2023-01-01

    Pax Emmanuel Makhura

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  33. Stability of the metastable β'-Cu4Ti phase in Cu Ti alloys: Role of the Ti content

    Materials Characterization · 2023-07-08

    Yumin Liao, Chengjun Guo, Chenyang Zhou, Weibin Xie, Bin Yang, Hang Wang

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  34. Enriching the electronic populations of D-π-A type ON-OFF solar switches with sp hybridization: A TD-DFT possibility to create pull-push effect

    Computational and Theoretical Chemistry · 2023-08-26

    Abrar U. Hassan, Sajjad Hussain Sumrra, Yuchuan Li, Ghulam Mustafa, Wardha Zafar, Sadaf Noreen

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  35. Strengthening of Cu-Ti alloys by stabilization of metastable β′ phase with addition of Gd element

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  36. Stabilization of the metastable βʹ phase by forming Cu4(Ti,Sc) crystal structure in Cu–Ti alloys

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  37. Predicting the heat of formation and energy above convex hull of 2D MXenes using machine-learning methods

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  38. Multi-port acoustic beam splitter based on multi-level stimulated Raman adiabatic passage

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  39. Adsorption and heat/mass transfer implications of L-lysine aspartate as a calcite scale inhibitor: insights from molecular dynamics and quantum chemical calculations

    Molecular Physics · 2025-11-11

    Siyuan Wang, Shengxu Shao, Yu Zhao, Zhiming Xu

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  40. Effects of solute additions on heterogeneous nucleation of α-Mg in ALN/AZ91 composite melt: A first-principles study

    Surfaces and Interfaces · 2026-01-01

    Jingchao Wang, T Li, Tuo Liang, Yunzhen Li, Min Zha, Y.Z. Chen, Changlin Yang

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