Systematic electronic structure in the cuprate parent state from quantum many-body simulations

被引:27
作者
Cui, Zhi-Hao [1 ]
Zhai, Huanchen [1 ]
Zhang, Xing [1 ]
Chan, Garnet Kin-Lic [1 ]
机构
[1] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA
基金
美国国家科学基金会;
关键词
RENORMALIZATION; CHEMISTRY;
D O I
10.1126/science.abm2295
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective low-energy models and apply it to gain a detailed microscopic understanding across a family of cuprate superconducting materials in their parent undoped states. We uncover microscopic trends in the electron correlations and reveal the link between the material composition and magnetic energy scales through a many-body picture of excitation processes involving the buffer layers. Our work illustrates a path toward a quantitative and reliable understanding of more complex states of correlated materials at the ab initio many-body level.
引用
收藏
页码:1192 / +
页数:7
相关论文
共 51 条
  • [31] Coupled Cluster as an Impurity Solver for Green's Function Embedding Methods
    Shee, Avijit
    Zgid, Dominika
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (11) : 6010 - 6024
  • [32] Recent developments in the PySCF program package
    Sun, Qiming
    Zhang, Xing
    Banerjee, Samragni
    Bao, Peng
    Barbry, Marc
    Blunt, Nick S.
    Bogdanov, Nikolay A.
    Booth, George H.
    Chen, Jia
    Cui, Zhi-Hao
    Eriksen, Janus Juul
    Gao, Yang
    Guo, Sheng
    Hermann, Jan
    Hermes, Matthew R.
    Koh, Kevin
    Koval, Peter
    Lehtola, Susi
    Li, Zhendong
    Liu, Junzi
    Mardirossian, Narbe
    McClain, James D.
    Motta, Mario
    Mussard, Bastien
    Pham, Hung Q.
    Pulkin, Artem
    Purwanto, Wirawan
    Robinson, Paul J.
    Ronca, Enrico
    Sayfutyarova, Elvira
    Scheurer, Maximilian
    Schurkus, Henry F.
    Smith, James E. T.
    Sun, Chong
    Sun, Shi-Ning
    Upadhyay, Shiv
    Wagner, Lucas K.
    Wang, Xiao
    White, Alec
    Whitfield, James Daniel
    Williamson, Mark J.
    Wouters, Sebastian
    Yang, Jun
    Yu, Jason M.
    Zhu, Tianyu
    Berkelbach, Timothy C.
    Sharma, Sandeep
    Sokolov, Alexander
    Chan, Garnet Kin-Lic
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2020, 153 (02)
  • [33] Gaussian and plane-wave mixed density fitting for periodic systems
    Sun, Qiming
    Berkelbach, Timothy C.
    McClain, James D.
    Chan, Garnet Kin-Lic
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2017, 147 (16)
  • [34] Quantum Embedding Theories
    Sun, Qinaing
    Chan, Garnet Kin-Lic
    [J]. ACCOUNTS OF CHEMICAL RESEARCH, 2016, 49 (12) : 2705 - 2712
  • [35] Effect of electron correlation on the electronic structure and spin-lattice coupling of high-Tc cuprates: Quantum Monte Carlo calculations
    Wagner, Lucas K.
    Abbamonte, Peter
    [J]. PHYSICAL REVIEW B, 2014, 90 (12)
  • [36] EZH2 depletion potentiates MYC degradation inhibiting neuroblastoma and small cell carcinoma tumor formation
    Wang, Liyuan
    Chen, Chan
    Song, Zemin
    Wang, Honghong
    Ye, Minghui
    Wang, Donghai
    Kang, Wenqian
    Liu, Hudan
    Qing, Guoliang
    [J]. NATURE COMMUNICATIONS, 2022, 13 (01)
  • [37] Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy
    Weber, C.
    Yee, C.
    Haule, K.
    Kotliar, G.
    [J]. EPL, 2012, 100 (03)
  • [38] Strength of correlations in electron- and hole-doped cuprates
    Weber, Cedric
    Haule, Kristjan
    Kotliar, Gabriel
    [J]. NATURE PHYSICS, 2010, 6 (08) : 574 - 578
  • [39] Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
    Weigend, F
    Ahlrichs, R
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7 (18) : 3297 - 3305
  • [40] Dynamical Screening in Correlated Electron Materials
    Werner, Philipp
    Millis, Andrew J.
    [J]. PHYSICAL REVIEW LETTERS, 2010, 104 (14)