Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited
|
journal
|
April 2010 |
On the dissociation energy of O 2 and the energy of the O 2 + b 4 Σ g − state
|
journal
|
November 1992 |
Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure
|
journal
|
October 2008 |
Projector augmented-wave method
|
journal
|
December 1994 |
Hybrid functionals based on a screened Coulomb potential
|
journal
|
May 2003 |
Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory
|
journal
|
March 2008 |
Quantum Monte Carlo Studies of Transition Metal Oxides
|
journal
|
January 2010 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
|
journal
|
September 2009 |
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of
|
journal
|
July 2014 |
From ultrasoft pseudopotentials to the projector augmented-wave method
|
journal
|
January 1999 |
Periodic boundary conditions in ab initio calculations
|
journal
|
February 1995 |
Nonlocal pseudopotentials and diffusion Monte Carlo
|
journal
|
September 1991 |
Oxygen vacancy and E C − 1 eV electron trap in ZnO
|
journal
|
October 2014 |
Hydrogen as a Cause of Doping in Zinc Oxide
|
journal
|
July 2000 |
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
|
journal
|
December 2008 |
The pure rotational spectrum of ZnO in the X1Σ+ and a3Πi states
|
journal
|
August 2009 |
Electronic structure of defects and doping in ZnO: Oxygen vacancy and nitrogen doping: Oxygen vacancy and nitrogen doping in ZnO
|
journal
|
August 2013 |
Ab initiomolecular dynamics for liquid metals
|
journal
|
January 1993 |
From the computer to the laboratory: materials discovery and design using first-principles calculations
|
journal
|
May 2012 |
Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations
|
journal
|
May 2010 |
Electronic properties of vacancy related defects in ZnO induced by mechanical polishing
|
journal
|
September 2011 |
Characteristics of point defects in the green luminescence from Zn- and O-rich ZnO
|
journal
|
September 2012 |
Accuracy of quantum Monte Carlo methods for point defects in solids
|
journal
|
August 2010 |
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
|
journal
|
August 2011 |
Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
|
journal
|
June 2005 |
The Computational Materials Repository
|
journal
|
November 2012 |
Point defects in ZnO: an approach from first principles
|
journal
|
June 2011 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
|
journal
|
October 1996 |
Perspective: Fifty years of density-functional theory in chemical physics
|
journal
|
May 2014 |
First-principles calculations for point defects in solids
|
journal
|
March 2014 |
Role of Si and Ge as impurities in ZnO
|
journal
|
November 2009 |
Vacancy defects in (Zn, Mn)O
|
journal
|
July 2007 |
Optimization of quantum Monte Carlo wave functions by energy minimization
|
journal
|
February 2007 |
Importance of high-angular-momentum channels in pseudopotentials for quantum Monte Carlo
|
journal
|
September 2014 |
Applications of quantum Monte Carlo methods in condensed systems
|
journal
|
January 2011 |
Geminal wave functions with Jastrow correlation: A first application to atoms
|
journal
|
October 2003 |
Calculation of Formation Energy of Oxygen Vacancy in ZnO Based on Photoluminescence Measurements
|
journal
|
June 2010 |
Towards an exact description of electronic wavefunctions in real solids
|
journal
|
December 2012 |
Evidences of V O , V Z n , and O i defects as the green luminescence origins in ZnO
|
journal
|
December 2013 |
Rich Variety of Defects in ZnO via an Attractive Interaction between O Vacancies and Zn Interstitials: Origin of -Type Doping
|
journal
|
February 2009 |
A comparison of ZnO and ZnO−
|
journal
|
November 1998 |
Optimized pseudopotentials
|
journal
|
January 1990 |
Defects in ZnO
|
journal
|
October 2009 |
Beyond the locality approximation in the standard diffusion Monte Carlo method
|
journal
|
October 2006 |
First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach
|
journal
|
May 2008 |
New stochastic method for systems with broken time-reversal symmetry: 2D fermions in a magnetic field
|
journal
|
October 1993 |
Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations
|
journal
|
March 2008 |
Which electronic structure method for the study of defects: A commentary
|
journal
|
August 2010 |
Observation of Zn vacancies in ZnO grown by chemical vapor transport
|
journal
|
March 2006 |
Quantum Monte Carlo simulations of solids
|
journal
|
January 2001 |
Critical evaluation of the LDA + U approach for band gap corrections in point defect calculations: The oxygen vacancy in ZnO case study
|
journal
|
September 2010 |
Equation of state of hexagonal closed packed iron under Earth’s core conditions from quantum Monte Carlo calculations
|
journal
|
January 2009 |
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
|
journal
|
June 2001 |
Infrared dielectric functions and phonon modes of high-quality ZnO films
|
journal
|
January 2003 |
Accurate pseudopotential description of the GW bandstructure of ZnO
|
journal
|
September 2011 |
The high-throughput highway to computational materials design
|
journal
|
February 2013 |
Correlated geminal wave function for molecules: An efficient resonating valence bond approach
|
journal
|
October 2004 |
Properties of the oxygen vacancy in ZnO
|
journal
|
April 2007 |
Advances in electronic structure methods for defects and impurities in solids
|
journal
|
November 2010 |
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods
|
journal
|
August 2006 |
QWalk: A quantum Monte Carlo program for electronic structure
|
journal
|
May 2009 |
Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm
|
journal
|
December 2011 |
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
|
journal
|
June 2008 |
Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations
|
journal
|
September 2008 |
Finite-Size Error in Many-Body Simulations with Long-Range Interactions
|
journal
|
August 2006 |
Native point defects in ZnO
|
journal
|
October 2007 |
Functional Ion Defects in Transition Metal Oxides
|
journal
|
August 2013 |
Finite-size errors in continuum quantum Monte Carlo calculations
|
journal
|
September 2008 |
Energetics of intrinsic defects and their complexes in ZnO investigated by density functional calculations
|
journal
|
January 2011 |
Excited state calculations in solids by auxiliary-field quantum Monte Carlo
|
journal
|
September 2013 |
Valence-band ordering in ZnO
|
journal
|
July 1999 |
Inverted equations of state for solids under high pressures
|
journal
|
September 2011 |
Fundamentals of zinc oxide as a semiconductor
|
journal
|
October 2009 |
Carbon as a Shallow Donor in Transparent Conducting Oxides
|
journal
|
December 2014 |
Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials
|
journal
|
August 2013 |
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
|
journal
|
February 1985 |
Transferable relativistic Dirac-Slater pseudopotentials
|
journal
|
July 2000 |
Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals
|
journal
|
March 2010 |
Hybrid algorithms in quantum Monte Carlo
|
journal
|
December 2012 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
|
journal
|
May 1994 |
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
|
journal
|
July 2013 |
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
|
journal
|
September 2013 |
Atomic displacement, anharmonic thermal vibration, expansivity and pyroelectric coefficient thermal dependences in ZnO
|
journal
|
February 1989 |
Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
|
journal
|
April 2013 |
Review of zincblende ZnO: Stability of metastable ZnO phases
|
journal
|
October 2007 |
Ground State of the Electron Gas by a Stochastic Method
|
journal
|
August 1980 |
Quantum Monte Carlo and Related Approaches
|
journal
|
December 2011 |
Evolution of deep electronic states in ZnO during heat treatment in oxygen- and zinc-rich ambients
|
journal
|
March 2012 |
Quantum Monte Carlo study of high-pressure cubic TiO 2
|
journal
|
June 2012 |
Evidence for Native-Defect Donors in -Type ZnO
|
journal
|
November 2005 |
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
|
journal
|
May 2006 |
A comprehensive review of ZnO materials and devices
|
journal
|
August 2005 |
Point defects in ZnO: Electron paramagnetic resonance study
|
journal
|
December 2009 |
Continuum variational and diffusion quantum Monte Carlo calculations
|
journal
|
December 2009 |
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
|
journal
|
May 2021 |
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
|
journal
|
February 2020 |
Electronic structure of defects and doping in ZnO: Oxygen vacancy and nitrogen doping
|
journal
|
October 2013 |
QWalk: A Quantum Monte Carlo Program for Electronic Structure
|
preprint
|
January 2007 |
Finite-size correction in many-body electronic structure calculations
|
text
|
January 2007 |
Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations
|
text
|
January 2008 |
Manybody GW calculation of the oxygen vacancy in ZnO
|
text
|
January 2009 |
Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited
|
text
|
January 2010 |
Computing the energy of a water molecule using MultiDeterminants: A simple, efficient algorithm
|
text
|
January 2011 |
Oxygen vacancy and EC - 1 eV electron trap in ZnO
|
text
|
January 2014 |
Equations of state and stability of MgSiO$_3$ perovskite and post-perovskite phases from quantum Monte Carlo simulations
|
text
|
January 2014 |
Correlated geminal wave function for molecules: an efficient resonating valence bond approach
|
text
|
January 2004 |
Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
|
text
|
January 2005 |
The Finite Size Error in Many-body Simulations with long-Ranged Interactions
|
text
|
January 2006 |
Finite size errors in quantum many-body simulations of extended systems
|
text
|
January 1998 |
Transferable relativistic Dirac-Slater pseudopotentials
|
text
|
January 1999 |