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。RESPACK: An ab initio tool for derivation of effective low-energy model of material
Kazuma Nakamura et al.
COMPUTER PHYSICS COMMUNICATIONS (2021)
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages
Vijay Singh et al.
COMPUTER PHYSICS COMMUNICATIONS (2021)
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
Iurii Timrov et al.
PHYSICAL REVIEW B (2021)
SciPy 1.0: fundamental algorithms for scientific computing in Python
Pauli Virtanen et al.
NATURE METHODS (2020)
Array programming with NumPy
Charles R. Harris et al.
NATURE (2020)
Efficient lattice dynamics calculations for correlated materials with DFT plus DMFT
Can P. Kocer et al.
PHYSICAL REVIEW B (2020)
Applications of DFT + DMFT in Materials Science
Arpita Paul et al.
Annual Review of Materials Research (2019)
Enhanced room-temperature magnetocaloric effect and tunable magnetic response in Ga-and Ge-substituted AlFe2B2
R. Barua et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2019)
Systematic beyond-DFT study of binary transition metal oxides
Subhasish Mandal et al.
NPJ COMPUTATIONAL MATERIALS (2019)
Optimizing the orbital occupation in the multiple minima problem of magnetic materials from the metaheuristic firefly algorithm
Adam Payne et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Influence of magnetic ordering on the spectral properties of binary transition metal oxides
Subhasish Mandal et al.
PHYSICAL REVIEW B (2019)
Performance of various density-functional approximations for cohesive properties of 64 bulk solids
Guo-Xu Zhang et al.
NEW JOURNAL OF PHYSICS (2018)
The effect of double counting, spin density, and Hund interaction in the different DFT plus U functionals
Siheon Ryee et al.
SCIENTIFIC REPORTS (2018)
Toward a predictive theory of correlated materials
Paul R. C. Kent et al.
SCIENCE (2018)
Magnetic properties of single crystalline itinerant ferromagnet AlFe2B (2)
Tej N. Lamichhane et al.
PHYSICAL REVIEW MATERIALS (2018)
Hubbard parameters from density-functional perturbation theory
Iurii Timrov et al.
PHYSICAL REVIEW B (2018)
Recent developments in LIBXC - A comprehensive library of functionals for density functional theory
Susi Lehtola et al.
SOFTWAREX (2018)
Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3
Juan A. Santana et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
Pragya Verma et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Advanced capabilities for materials modelling with QUANTUM ESPRESSO
P. Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
Phase analysis of AlFe2B2 by synchrotron X-ray diffraction, magnetic and Mssbauer studies
Tahir Ali et al.
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL (2017)
Electronic structure of Fe2P(10(1)over-bar0) studied by soft X-ray photoelectron spectroscopy and X-ray absorption spectroscopy
Y. Sugizaki et al.
SURFACE SCIENCE (2017)
Phase analysis of AlFe2B2 by synchrotron X-ray diffraction, magnetic and Mssbauer studies
Tahir Ali et al.
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL (2017)
Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides
Yoyo Hinuma et al.
PHYSICAL REVIEW B (2017)
Magnetic field-induced switching of magnetic ordering in SrFeO3-δ
D. Mohan Radheep et al.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2016)
TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
Markus Aichhorn et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
When Density Functional Approximations Meet Iron Oxides
Yu Meng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
A density functional (PBE, PBEsol, HSE06) study of the structural, electronic and optical properties of the ternary compounds AgAlX2 (X = S, Se, Te)
G. M. Dongho Nguimdo et al.
EUROPEAN PHYSICAL JOURNAL B (2015)
Perspective: Treating electron over-delocalization with the DFT plus U method
Heather J. Kulik
JOURNAL OF CHEMICAL PHYSICS (2015)
X-ray spectroscopic study of BaFeO3 thin films: An Fe4+ ferromagnetic insulator
T. Tsuyama et al.
PHYSICAL REVIEW B (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Free Energy from Stationary Implementation of the DFT plus DMFT Functional
Kristjan Haule et al.
PHYSICAL REVIEW LETTERS (2015)
Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory
Kristjan Haule
PHYSICAL REVIEW LETTERS (2015)
Magnetic and structural properties of ferromagnetic Fe5PB2 and Fe5SiB2 and effects of Co and Mn substitutions
Michael A. McGuire et al.
JOURNAL OF APPLIED PHYSICS (2015)
Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems
Burak Himmetoglu et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)
Bayesian calibration of thermodynamic models for the uptake of CO2 in supported amine sorbents using ab initio priors
David S. Mebane et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
LIBXC: A library of exchange and correlation functionals for density functional theory
Miguel A. L. Marques et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Band gap measurement of SrFeO3-δ by ultraviolet photoelectron spectroscopy and photovoltage method
M. Ghaffari et al.
CRYSTENGCOMM (2012)
Wustite: electric, thermodynamic and optical properties of FeO
F. Schrettle et al.
EUROPEAN PHYSICAL JOURNAL B (2012)
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
Jianwei Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Hubbard U and Hund exchange J in transition metal oxides: Screening versus localization trends from constrained random phase approximation
Loig Vaugier et al.
PHYSICAL REVIEW B (2012)
Performance of Six Functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the Simulation of Vibrational and Dielectric Properties of Crystalline Compounds. The Case of Forsterite Mg2SiO4
M. De La Pierre et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
On the ferromagnetism of AlFe2B2
M. ElMassalami et al.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2011)
Versatile helimagnetic phases under magnetic fields in cubic perovskite SrFeO3
S. Ishiwata et al.
PHYSICAL REVIEW B (2011)
Effective Coulomb interaction in transition metals from constrained random-phase approximation
Ersoy Sasioglu et al.
PHYSICAL REVIEW B (2011)
On the room temperature multiferroic BiFeO3: magnetic, dielectric and thermal properties
J. Lu et al.
EUROPEAN PHYSICAL JOURNAL B (2010)
Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT plus U approach
Heather J. Kulik et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
J dependence in the LSDA plus U treatment of noncollinear magnets
Eric Bousquet et al.
PHYSICAL REVIEW B (2010)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
First-principle electronic structure calculations for magnetic moment in iron-based superconductors: An LSDA plus negative U study
H. Nakamura et al.
PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS (2009)
Assessing the performance of recent density functionals for bulk solids
Gabor I. Csonka et al.
PHYSICAL REVIEW B (2009)
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
Heather J. Kulik et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Stephan Lany et al.
PHYSICAL REVIEW B (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Hybrid exchange correlation functionals and potentials: Concept elaboration
A. V. Arbuznikov
JOURNAL OF STRUCTURAL CHEMISTRY (2007)
Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
Nicholas J. Mosey et al.
PHYSICAL REVIEW B (2007)
Mixed magnetic phase in 6H-type BaFeO3-δ
Kazuhiro Mori et al.
JOURNAL OF APPLIED CRYSTALLOGRAPHY (2007)
Fixed-width output analysis for Markov chain Monte Carlo
Galin L. Jones et al.
JOURNAL OF THE AMERICAN STATISTICAL ASSOCIATION (2006)
Calculations of Hubbard U from first-principles
F. Aryasetiawan et al.
PHYSICAL REVIEW B (2006)
Electronic structure calculations with dynamical mean-field theory
G. Kotliar et al.
REVIEWS OF MODERN PHYSICS (2006)
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang et al.
PHYSICAL REVIEW B (2006)
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
M Cococcioni et al.
PHYSICAL REVIEW B (2005)
Strongly correlated materials: Insights from dynamical mean-field theory
G Kotliar et al.
PHYSICS TODAY (2004)
Metal-insulator transition in helical SrFeO3-δ antiferromagnet
YM Zhao et al.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2004)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
First-principles simulation: ideas, illustrations and the CASTEP code
MD Segall et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Implementation of the projector augmented-wave LDA+U method:: Application to the electronic structure of NiO
O Bengone et al.
PHYSICAL REVIEW B (2000)