Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Quantum ESPRESSO toward the exascale

(2020) Paolo Giannozzi et al.   JOURNAL OF CHEMICAL PHYSICS

Computational high throughput screening of inorganic cation based halide perovskites for perovskite only tandem solar cells

(2020) M Kar et al.   Materials Research Express

Evaluating optimal U for 3d transition-metal oxides within the SCAN+ U framework

(2020) Olivia Y. Long et al.   Physical Review Materials

Structural, optical and magnetic properties of SnS2 nanoparticles and photo response characteristics of p-Si/n-SnS2 heterojunction diode

(2020) Anju Joseph et al.   APPLIED SURFACE SCIENCE

Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

(2020) Maituo Yu et al.   npj Computational Materials

Electrical and magnetic properties of V2O5 microstructure formed by self-assembled nanorods

(2020) Hemlata Dhoundiyal et al.   PHYSICA B-CONDENSED MATTER

Koopmans-compliant functionals and potentials and their application to the GW100 test-set

(2019) Nicola Colonna et al.   Journal of Chemical Theory and Computation

Energetics and cathode voltages of LiMPO4 olivines ( M=Fe , Mn) from extended Hubbard functionals

(2019) Matteo Cococcioni et al.   PHYSICAL REVIEW MATERIALS

Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation

(2019) Ozge Ozkilinc et al.   JOURNAL OF MOLECULAR MODELING

A systematic determination of hubbard U using the GBRV ultrasoft pseudopotential set

(2019) Joseph W. Bennett et al.   COMPUTATIONAL MATERIALS SCIENCE

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

(2019) Thomas Bischoff et al.   Physical Review Materials

Koopmans-Compliant Spectral Functionals for Extended Systems

(2018) Ngoc Linh Nguyen et al.   Physical Review X

high-throughput screening of chalcogenide single Perovskites by first-principles calculations for photovoltaics

(2018) Zhengbao Huo et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications

(2018) Gopalakrishnan Sai Gautam et al.   PHYSICAL REVIEW MATERIALS

Niobium oxynitride prepared by thermal NH3 nitridation as a photoanode material for solar water splitting

(2018) Satoru Tamura et al.   MATERIALS RESEARCH BULLETIN

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Understanding band gaps of solids in generalized Kohn–Sham theory

(2017) John P. Perdew et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

(2017) Qimin Yan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Substantial Band-Gap Tuning and a Strain-Controlled Semiconductor to Gapless/Band-Inverted Semimetal Transition in Rutile Lead/Stannic Dioxide

(2016) Fengxian Ma et al.   ACS Applied Materials & Interfaces

The local projection in the density functional theory plus U approach: A critical assessment

(2016) Yue-Chao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark of GW Approaches for the GW100 Test Set

(2016) Fabio Caruso et al.   Journal of Chemical Theory and Computation

Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methods

(2016) Roberto Gaspari et al.   THEORETICAL CHEMISTRY ACCOUNTS

Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

(2015) Dong-Hwa Seo et al.   PHYSICAL REVIEW B

Beyond theGWapproximation: A second-order screened exchange correction

(2015) Xinguo Ren et al.   PHYSICAL REVIEW B

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Annealed SnO 2 thin films: Structural, electrical and their magnetic properties

(2015) Sumaira Mehraj et al.   THIN SOLID FILMS

Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials

(2014) Kuang Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Koopmans-compliant functionals and their performance against reference molecular data

(2014) Giovanni Borghi et al.   PHYSICAL REVIEW B

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

(2014) Andrea Ferretti et al.   PHYSICAL REVIEW B

Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium

(2014) Bernard Amadon et al.   PHYSICAL REVIEW B

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Electronic Structure of Spinel-Type Nitride CompoundsSi3N4,Ge3N4, andSn3N4with Tunable Band Gaps: Application to Light Emitting Diodes

(2013) T. D. Boyko et al.   PHYSICAL REVIEW LETTERS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

First principles high throughput screening of oxynitrides for water-splitting photocatalysts

(2012) Yabi Wu et al.   Energy & Environmental Science

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Electronic correlations and crystal structure distortions in BaBiO3

(2012) Dm Korotin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

HubbardUand Hund exchangeJin transition metal oxides: Screening versus localization trends from constrained random phase approximation

(2012) Loïg Vaugier et al.   PHYSICAL REVIEW B

Unified description of ground and excited states of finite systems: The self-consistentGWapproach

(2012) F. Caruso et al.   PHYSICAL REVIEW B

Effective Coulomb interaction in transition metals from constrained random-phase approximation

(2011) Ersoy Şaşıoğlu et al.   PHYSICAL REVIEW B

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach

(2010) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Extended DFT +U+Vmethod with on-site and inter-site electronic interactions

(2010) Vivaldo Leiria Campo Jr et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Projector self-consistentDFT+Uusing nonorthogonal generalized Wannier functions

(2010) David D. O’Regan et al.   PHYSICAL REVIEW B

LSDA+Umethod: A calculation of theUvalues at the Hartree-Fock level of approximation

(2010) Antonis N. Andriotis et al.   PHYSICAL REVIEW B

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

(2010) V. L. Chevrier et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Growth and band gap determination of theZrSxSe2−xsingle crystal series

(2009) Mohamed Moustafa et al.   PHYSICAL REVIEW B

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+

(2008) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

(2008) Nicholas J. Mosey et al.   JOURNAL OF CHEMICAL PHYSICS

Representations of the occupation number matrix on the LDA/GGA+Umethod

(2008) C Tablero   JOURNAL OF PHYSICS-CONDENSED MATTER

γandβcerium:LDA+Ucalculations of ground-state parameters

(2008) B. Amadon et al.   PHYSICAL REVIEW B

First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach

(2008) Tula R. Paudel et al.   PHYSICAL REVIEW B

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE