4.8 Article

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

Related references

Note: Only part of the references are listed.
Article Physics, Multidisciplinary

Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates

Nikolay A. Bogdanov et al.

Summary: Cuprates exhibit exotic states due to the interplay between spin, charge, and orbital degrees of freedom. Ab initio calculations reveal that the orbital expansion mechanism plays a key role in the magnetic properties of cuprates. Additionally, the electronic properties of cuprates are highly sensitive to the presence and displacement of apical oxygens perpendicular to the CuO2 planes, influencing the nearest-neighbour superexchange antiferromagnetic coupling.

NATURE PHYSICS (2022)

Article Materials Science, Multidisciplinary

Orbital structure of the effective pairing interaction in the high-temperature superconducting cuprates

Peizhi Mai et al.

Summary: By using a dynamical cluster quantum Monte Carlo approximation, this study investigated the orbital structure of the pairing interaction in the three-band Hubbard model. The research found that the interaction mainly occurs between neighboring copper orbitals, with additional weight appearing on the surrounding bonding molecular oxygen orbitals. Comparing these results to the simpler single-band Hubbard model provides strong support for the single-band framework in describing superconductivity in the cuprates.

NPJ QUANTUM MATERIALS (2021)

Article Chemistry, Physical

Low communication high performance ab initio density matrix renormalization group algorithms

Huanchen Zhai et al.

Summary: Recent interest in deploying ab initio density matrix renormalization group (DMRG) computations on high performance computing platforms has led to a reformulation of the conventional distributed memory ab initio DMRG algorithm. Various parallelism strategies are explored to reduce processor load imbalance and communication cost for achieving higher efficiencies. The performance of the new open-source implementation is demonstrated with benchmark calculations on benzene and FeMo cofactor models, showing nearly ideal parallel scaling from 448 to 2800 CPU cores.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory

Tianyu Zhu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory

Zhi-Hao Cui et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Editorial Material Physics, Multidisciplinary

Comment on Apical Charge Flux-Modulated In-Plane Transport Properties of Cuprate Superconductors

E. Pavarini et al.

PHYSICAL REVIEW LETTERS (2020)

Article Chemistry, Physical

Recent developments in the PySCF program package

Qiming Sun et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Physics, Multidisciplinary

Absence of Superconductivity in the Pure Two-Dimensional Hubbard Model

Mingpu Qin et al.

PHYSICAL REVIEW X (2020)

Article Physics, Multidisciplinary

Many-Body Electronic Structure of NdNiO2 and CaCuO2

Jonathan Karp et al.

PHYSICAL REVIEW X (2020)

Article Physics, Multidisciplinary

Unusual Dynamic Charge Correlations in Simple-Tetragonal HgBa2CuO4+δ

B. Yu et al.

PHYSICAL REVIEW X (2020)

Article Physics, Multidisciplinary

Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory

Zhi-Hao Cui et al.

PHYSICAL REVIEW RESEARCH (2020)

Article Chemistry, Physical

Projected density matrix embedding theory with applications to the two-dimensional Hubbard model

Xiaojie Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Coupled Cluster as an Impurity Solver for Green's Function Embedding Methods

Avijit Shee et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Materials Science, Multidisciplinary

Coupled-cluster impurity solvers for dynamical mean-field theory

Tianyu Zhu et al.

PHYSICAL REVIEW B (2019)

Article Chemistry, Multidisciplinary

PYSCF: the Python-based simulations of chemistry framework

Qiming Sun et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Physical

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics

Joshua S. Kretchmer et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Physics, Multidisciplinary

Apical Charge Flux-Modulated In-Plane Transport Properties of Cuprate Superconductors

Sooran Kim et al.

PHYSICAL REVIEW LETTERS (2018)

Article Materials Science, Multidisciplinary

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

Christopher Lane et al.

PHYSICAL REVIEW B (2018)

Article Chemistry, Physical

Gaussian and plane-wave mixed density fitting for periodic systems

Qiming Sun et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids

James McClain et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Multidisciplinary Sciences

Stripe order in the underdoped region of the two-dimensional Hubbard model

Bo-Xiao Zheng et al.

SCIENCE (2017)

Article Materials Science, Multidisciplinary

Doping dependence of the magnetic excitations in La2-xSrxCuO4

D. Meyers et al.

PHYSICAL REVIEW B (2017)

Review Chemistry, Multidisciplinary

Quantum Embedding Theories

Qinaing Sun et al.

ACCOUNTS OF CHEMICAL RESEARCH (2016)

Article Chemistry, Physical

A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry

Sebastian Wouters et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Materials Science, Multidisciplinary

Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory

Bo-Xiao Zheng et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

First-principles treatment of Mott insulators: linearized QSGW+DMFT approach

Sangkook Choi et al.

NPJ QUANTUM MATERIALS (2016)

Article Chemistry, Physical

The ab-initio density matrix renormalization group in practice

Roberto Olivares-Amaya et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Physics, Condensed Matter

Linear spin wave theory for single-Q incommensurate magnetic structures

S. Toth et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2015)

Article Materials Science, Multidisciplinary

Doping asymmetry and striping in a three-orbital CuO2 Hubbard model

Steven R. White et al.

PHYSICAL REVIEW B (2015)

Article Materials Science, Multidisciplinary

Spectral functions of strongly correlated extended systems via an exact quantum embedding

George H. Booth et al.

PHYSICAL REVIEW B (2015)

Article Materials Science, Multidisciplinary

Systematically improvable multiscale solver for correlated electron systems

Alexei A. Kananenka et al.

PHYSICAL REVIEW B (2015)

Article Physics, Multidisciplinary

Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca2CuO3

Kateryna Foyevtsova et al.

PHYSICAL REVIEW X (2014)

Article Chemistry, Physical

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

Gerald Knizia

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Spin-adapted density matrix renormalization group algorithms for quantum chemistry

Sandeep Sharma et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Physics, Multidisciplinary

The density-matrix renormalization group in the age of matrix product states

Ulrich Schollwoeck

ANNALS OF PHYSICS (2011)

Review Chemistry, Physical

The Density Matrix Renormalization Group in Quantum Chemistry

Garnet Kin-Lic Chan et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 62 (2011)

Article Physics, Multidisciplinary

Strength of correlations in electron- and hole-doped cuprates

Cedric Weber et al.

NATURE PHYSICS (2010)

Article Physics, Multidisciplinary

Dynamical Screening in Correlated Electron Materials

Philipp Werner et al.

PHYSICAL REVIEW LETTERS (2010)

Article Physics, Multidisciplinary

Neel order in square and triangular lattice Heisenberg models

Steven R. White et al.

PHYSICAL REVIEW LETTERS (2007)

Article Chemistry, Physical

Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn

Arnim Hellweg et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

Review Physics, Multidisciplinary

Electronic structure calculations with dynamical mean-field theory

G. Kotliar et al.

REVIEWS OF MODERN PHYSICS (2006)

Review Multidisciplinary Sciences

Complexity in strongly correlated electronic systems

E Dagotto

SCIENCE (2005)

Article Chemistry, Physical

An algorithm for large scale density matrix renormalization group calculations

GKL Chan

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Physics, Applied

Preparation and optical properties of single-crystalline CaCuO2 thin films with infinite layer structure

D Kan et al.

PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS (2004)

Article Physics, Condensed Matter

Electronic correlation effects in transition-metal sulfides

A Rohrbach et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2003)

Review Physics, Applied

Chemistry and structure of Hg-based superconducting Cu mixed oxides

EV Antipov et al.

SUPERCONDUCTOR SCIENCE & TECHNOLOGY (2002)

Article Physics, Multidisciplinary

Band-structure trend in hole-doped cuprates and correlation with Tc max -: art. no. 047003

E Pavarini et al.

PHYSICAL REVIEW LETTERS (2001)

Article Physics, Multidisciplinary

Spin waves and electronic interactions in La2CuO4

R Coldea et al.

PHYSICAL REVIEW LETTERS (2001)

Article Materials Science, Multidisciplinary

Enhancement of Tc in HgBa2Ca2Cu3O8+δ by fluorination -: art. no. 064511

KA Lokshin et al.

PHYSICAL REVIEW B (2001)

Review Multidisciplinary Sciences

Advances in the physics of high-temperature superconductivity

J Orenstein et al.

SCIENCE (2000)