First-principles engineering of charged defects for two-dimensional quantum technologies

First-principles electrostatic potentials for reliable alignment at interfaces and defects

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles investigation of quantum emission from hBN defects

(2017) Sherif Abdulkader Tawfik et al.   Nanoscale

Quantum emitters in two dimensions

(2017) Igor Aharonovich et al.   SCIENCE

Engineering and Localization of Quantum Emitters in Large Hexagonal Boron Nitride Layers

(2016) Sumin Choi et al.   ACS Applied Materials & Interfaces

Robust Multicolor Single Photon Emission from Point Defects in Hexagonal Boron Nitride

(2016) Toan Trong Tran et al.   ACS Nano

Nanoscale Control of Rewriteable Doping Patterns in Pristine Graphene/Boron Nitride Heterostructures

(2016) Jairo Velasco et al.   NANO LETTERS

Photoinduced Modification of Single-Photon Emitters in Hexagonal Boron Nitride

(2016) Zav Shotan et al.   ACS Photonics

Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

(2016) Hosung Seo et al.   Scientific Reports

Large Scale GW Calculations

(2015) Marco Govoni et al.   Journal of Chemical Theory and Computation

First-principles determination of defect energy levels through hybrid density functionals andGW

(2015) Wei Chen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Designing defect spins for wafer-scale quantum technologies

(2015) William F. Koehl et al.   MRS BULLETIN

Characterization and manipulation of individual defects in insulating hexagonal boron nitride using scanning tunnelling microscopy

(2015) Dillon Wong et al.   Nature Nanotechnology

Quantum emission from hexagonal boron nitride monolayers

(2015) Toan Trong Tran et al.   Nature Nanotechnology

Determination of Formation and Ionization Energies of Charged Defects in Two-Dimensional Materials

(2015) Dan Wang et al.   PHYSICAL REVIEW LETTERS

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

First-principlesDFT+GWstudy of oxygen vacancies in rutileTiO2

(2014) Andrei Malashevich et al.   PHYSICAL REVIEW B

Electrostatics-based finite-size corrections for first-principles point defect calculations

(2014) Yu Kumagai et al.   PHYSICAL REVIEW B

Stability and electronic structures of native defects in single-layerMoS2

(2014) Ji-Young Noh et al.   PHYSICAL REVIEW B

First-principles calculations for point defects in solids

(2014) Christoph Freysoldt et al.   REVIEWS OF MODERN PHYSICS

Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials

(2014) Hannu-Pekka Komsa et al.   Physical Review X

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene

(2013) Sheneve Z. Butler et al.   ACS Nano

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

(2013) Yuan Ping et al.   CHEMICAL SOCIETY REVIEWS

Nano boron nitride flatland

(2013) Amir Pakdel et al.   CHEMICAL SOCIETY REVIEWS

Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer

(2013) Dario Rocca   JOURNAL OF CHEMICAL PHYSICS

Quasiparticle GW calculations for solids, molecules, and two-dimensional materials

(2013) Falco Hüser et al.   PHYSICAL REVIEW B

GWcalculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

(2013) T. Anh Pham et al.   PHYSICAL REVIEW B

A roadmap for graphene

(2012) K. S. Novoselov et al.   NATURE

Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory

(2012) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

Comparison between various finite-size supercell correction schemes for charged defect calculations

(2011) Hannu-Pekka Komsa et al.   PHYSICA B-CONDENSED MATTER

Coupling of excitons and defect states in boron-nitride nanostructures

(2011) C. Attaccalite et al.   PHYSICAL REVIEW B

Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia

(2011) Manish Jain et al.   PHYSICAL REVIEW LETTERS

Emerging Photoluminescence in Monolayer MoS2

(2010) Andrea Splendiani et al.   NANO LETTERS

Quantum computing with defects

(2010) J. R. Weber et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

Iterative calculations of dielectric eigenvalue spectra

(2009) Hugh F. Wilson et al.   PHYSICAL REVIEW B

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

(2009) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Efficient iterative method for calculations of dielectric matrices

(2008) Hugh F. Wilson et al.   PHYSICAL REVIEW B