☆ 4.6 Article

Relativistic self-consistent GW: Exact two-component formalism with one-electron approximation for solids

PHYSICAL REVIEW B (2022)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Physics, Multidisciplinary

Nevanlinna Analytical Continuation

Jiani Fei et al.

Summary: By explicitly respecting the analytic Nevanlinna structure of Green's function, this study shows that positive and normalized spectral functions can be obtained, and presents a continued fraction expansion method to derive all possible functions consistent with the analytic structure. Application to synthetic trial data and the band structure of silicon demonstrate the accurate resolution of sharp, smooth, and multipeak data, as well as high energy features. Continuations in a realistic correlated setup reveal previously unresolved additional features, substantially increasing the resolution of real frequency calculations and overcoming a main limitation of finite-temperature quantum simulations.

PHYSICAL REVIEW LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

Fast periodic Gaussian density fitting by range separation

Hong-Zhou Ye et al.

Summary: This paper presents an efficient implementation of periodic Gaussian density fitting using the Coulomb metric. The method, called range-separated GDF (RSGDF), scales sublinearly to linearly with the number of k-points for small to medium-sized k-point meshes commonly used in periodic calculations with electron correlation. Numerical results show significant speedups with little precision loss compared to previously developed GDF.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Review Physics, Multidisciplinary

Experimental perspective on three-dimensional topological semimetals

B. Q. Lv et al.

Summary: Topological semimetals are characterized by bulk band crossings, which have led to increased research activities in the field due to precise theoretical predictions, well-controlled material synthesis, and advanced characterization techniques. The distinct features of these materials include dimensionality, degeneracy, slope and order of band dispersion, topological invariants, and crystallographic symmetries that stabilize band crossings. Additionally, the unique properties of various topological semimetal phases, such as nontrivial surface states and transport responses, have been reviewed.

REVIEWS OF MODERN PHYSICS (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

First-principles study of excitons in optical spectra of silver chloride

Arnaud Lorin et al.

Summary: In this study, first-principles results for the optical properties of silver chloride were presented, showing strong excitonic effects that can only be correctly captured by solving the Bethe-Salpeter equation. Numerical simulations were made feasible by using a model screening for the electron-hole interaction, avoiding the calculation of the static dielectric constant. The localization of bright and dark excitons was also discussed.

PHYSICAL REVIEW B (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

BaOsO3: A Hund's metal in the presence of strong spin-orbit coupling

Max Bramberger et al.

Summary: The study reveals that BaOsO3 is a moderately correlated oxide with moderate quasiparticle renormalization. Spin-orbit coupling leads to a splitting of van Hove singularity near the Fermi energy and a reduction in electronic correlations.

PHYSICAL REVIEW B (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Analytical continuation of matrix-valued functions: Caratheodory formalism

Jiani Fei et al.

Summary: Finite-temperature quantum field theories are formulated using Green's functions and self-energies on the Matsubara axis. In multiorbital systems, these quantities are related to positive semidefinite matrix-valued functions of the Caratheodory and Schur class, and analytic continuation is required to move off-diagonal elements to the real axis. Results show that for small systems with precise Matsubara data, the continuation can accurately recover all elements; while in real-materials systems, the precision of the continuation is sufficient for compatibility with the Dyson equation.

PHYSICAL REVIEW B (2021)

添加到收藏夹

Article Chemistry, Physical

BDF: A relativistic electronic structure program package

Yong Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

ReSpect: Relativistic spectroscopy DFT program package

Michal Repisky et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

The DIRAC code for relativistic molecular calculations

Trond Saue et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Recent developments in the PySCF program package

Qiming Sun et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Segmented Contracted Error-Consistent Basis Sets of Quadruple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

Yannick J. Franzke et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Ab initio self-energy embedding for the photoemission spectra of NiO and MnO

Sergei Iskakov et al.

PHYSICAL REVIEW B (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Sparse sampling approach to efficient ab initio calculations at finite temperature

Jia Li et al.

PHYSICAL REVIEW B (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations

Daniel Vilela Oliveira et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)

添加到收藏夹

Article Physics, Multidisciplinary

High-Resolution Photoemission on Sr2RuO4 Reveals Correlation-Enhanced Effective Spin-Orbit Coupling and Dominantly Local Self-Energies

A. Tamai et al.

PHYSICAL REVIEW X (2019)

添加到收藏夹

Article Chemistry, Physical

Self-Energy Embedding Theory (SEET) for Periodic Systems

Alexander A. Rusakov et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Electronic band structure of cuprous and silver halides: An all-electron GW study

Min-Ye Zhang et al.

PHYSICAL REVIEW B (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions

Marius Kadek et al.

PHYSICAL REVIEW B (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Effect of propagator renormalization on the band gap of insulating solids

Sergei Iskakov et al.

PHYSICAL REVIEW B (2019)

添加到收藏夹

Article Chemistry, Physical

GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code

Marco Govoni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Physics, Multidisciplinary

Spin-Orbit Coupling and Electronic Correlations in Sr2RuO4

Minjae Kim et al.

PHYSICAL REVIEW LETTERS (2018)

添加到收藏夹

Review Physics, Multidisciplinary

Interacting topological insulators: a review

Stephan Rachel

REPORTS ON PROGRESS IN PHYSICS (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Quasiparticle band structures of CuCl, CuBr, AgCl, and AgBr: The extreme case

Weiwei Gao et al.

PHYSICAL REVIEW B (2018)

添加到收藏夹

Article Chemistry, Physical

Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations

Patrik Pollak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

Generalized Self-Energy Embedding Theory

Tran Nguyen Lan et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

添加到收藏夹

Article Physics, Multidisciplinary

Finite temperature quantum embedding theories for correlated systems

Dominika Zgid et al.

NEW JOURNAL OF PHYSICS (2017)

添加到收藏夹

Review Physics, Multidisciplinary

Topological superconductors: a review

Masatoshi Sato et al.

REPORTS ON PROGRESS IN PHYSICS (2017)

添加到收藏夹

Article Physics, Multidisciplinary

Quantum spin liquid states

Yi Zhou et al.

REVIEWS OF MODERN PHYSICS (2017)

添加到收藏夹

Article Materials Science, Multidisciplinary

Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations

M. J. van Setten et al.

PHYSICAL REVIEW B (2017)

添加到收藏夹

Article Materials Science, Multidisciplinary

Compressing Green's function using intermediate representation between imaginary- ime and real-frequency domains

Hiroshi Shinaoka et al.

PHYSICAL REVIEW B (2017)

添加到收藏夹

Article Materials Science, Multidisciplinary

Self-consistent solution of Hedin's equations: Semiconductors and insulators

Andrey L. Kutepov

PHYSICAL REVIEW B (2017)

添加到收藏夹

Article Computer Science, Interdisciplinary Applications

TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials

Markus Aichhorn et al.

COMPUTER PHYSICS COMMUNICATIONS (2016)

添加到收藏夹

Article Chemistry, Physical

Exact two-component relativistic energy band theory and application

Rundong Zhao et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Self-consistent second-order Green's function perturbation theory for periodic systems

Alexander A. Rusakov et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Implementation and Validation of Fully Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals, and Solids

Peter Scherpelz et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

添加到收藏夹

Review Nanoscience & Nanotechnology

The evolution of multiferroics

Manfred Fiebig et al.

NATURE REVIEWS MATERIALS (2016)

添加到收藏夹

Article Materials Science, Multidisciplinary

Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations

Irene Aguilera et al.

PHYSICAL REVIEW B (2015)

添加到收藏夹

Article Materials Science, Multidisciplinary

Heterostructures of transition metal dichalcogenides

B. Amin et al.

PHYSICAL REVIEW B (2015)

添加到收藏夹

Article Materials Science, Multidisciplinary

Systematically improvable multiscale solver for correlated electron systems

Alexei A. Kananenka et al.

PHYSICAL REVIEW B (2015)

添加到收藏夹

Article Chemistry, Physical

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

Jordan J. Phillips et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Physics, Multidisciplinary

Ionization Potentials of Solids: The Importance of Vertex Corrections

Andreas Grueneis et al.

PHYSICAL REVIEW LETTERS (2014)

添加到收藏夹

Review Chemistry, Multidisciplinary

Dirac-exact relativistic methods: the normalized elimination of the small component method

Dieter Cremer et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

添加到收藏夹

Article Chemistry, Physical

Invited review: Relativistic wave-function based electron correlation methods

Timo Fleig

CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Physics, Multidisciplinary

Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions

Xinguo Ren et al.

NEW JOURNAL OF PHYSICS (2012)

添加到收藏夹

Article Materials Science, Multidisciplinary

Electronic structure of Pu and Am metals by self-consistent relativistic GW method

Andrey Kutepov et al.

PHYSICAL REVIEW B (2012)

添加到收藏夹

Review Chemistry, Physical

Relativistic Hamiltonians for Chemistry: A Primer

Trond Saue

CHEMPHYSCHEM (2011)

添加到收藏夹

Article Materials Science, Multidisciplinary

GW calculations including spin-orbit coupling: Application to Hg chalcogenides

R. Sakuma et al.

PHYSICAL REVIEW B (2011)

添加到收藏夹

Article Physics, Multidisciplinary

Reduced Effective Spin-Orbital Degeneracy and Spin-Orbital Ordering in Paramagnetic Transition-Metal Oxides: Sr2IrO4 versus Sr2RhO4

Cyril Martins et al.

PHYSICAL REVIEW LETTERS (2011)

添加到收藏夹

Review Chemistry, Physical

Ideas of relativistic quantum chemistry

Wenjian Liu

MOLECULAR PHYSICS (2010)

添加到收藏夹

Article Materials Science, Multidisciplinary

Projector augmented-wave method: Application to relativistic spin-density functional theory

Andrea Dal Corso

PHYSICAL REVIEW B (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

Highly Efficient Visible-Light Plasmonic Photocatalyst Ag@AgBr

Peng Wang et al.

CHEMISTRY-A EUROPEAN JOURNAL (2009)

添加到收藏夹

Article Chemistry, Physical

Exact two-component Hamiltonians revisited

Wenjian Liu et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Physics, Condensed Matter

Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions

Ferdi Aryasetiawan et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

添加到收藏夹

Article Materials Science, Multidisciplinary

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

Peter Broqvist et al.

PHYSICAL REVIEW B (2009)

添加到收藏夹

Article Physics, Multidisciplinary

Generalized hedin's equations for quantum many-body systems with spin-dependent interactions

F. Aryasetiawan et al.

PHYSICAL REVIEW LETTERS (2008)

添加到收藏夹

Article Physics, Multidisciplinary

Novel Jeff=1/2 Mott state induced by relativistic spin-orbit coupling in Sr2IrO4

B. J. Kim et al.

PHYSICAL REVIEW LETTERS (2008)

添加到收藏夹

Article Chemistry, Physical

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

Joost VandeVondele et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Materials Science, Multidisciplinary

General treatment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham methods for solids

Pierre Carrier et al.

PHYSICAL REVIEW B (2007)

添加到收藏夹

Review Physics, Multidisciplinary

Electronic structure calculations with dynamical mean-field theory

G. Kotliar et al.

REVIEWS OF MODERN PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set

J Paier et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Scalar relativistic all-electron density functional calculations on periodic systems

JE Peralta et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order

M Reiher et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Chemistry, Multidisciplinary

A systematic sequence of relativistic approximations

KG Dyall

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

添加到收藏夹

Article Chemistry, Physical

Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations

KG Dyall

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.