Structures of fluorinated graphene and their signatures
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journal
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March 2011 |
Electronic Structures and Optical Properties of Partially and Fully Fluorinated Graphene
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January 2015 |
Quantum Monte Carlo methods: Quantum Monte Carlo methods
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April 2011 |
Accurate many-body calculation of electronic and optical band gap of bulk hexagonal boron nitride
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January 2019 |
A diffusion Monte Carlo algorithm with very small time‐step errors
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August 1993 |
First Principles Methods: A Perspective from Quantum Monte Carlo
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December 2013 |
Optimized Jastrow–Slater wave functions for ground and excited states: Application to the lowest states of ethene
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June 2004 |
Rydberg states with quantum Monte Carlo
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March 2006 |
Graphene Fluoride: A Stable Stoichiometric Graphene Derivative and its Chemical Conversion to Graphene
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November 2010 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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September 2009 |
Fixed‐node quantum Monte Carlo for molecules a) b)
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December 1982 |
Nonlocal pseudopotentials and diffusion Monte Carlo
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September 1991 |
Ewald summation for systems with slab geometry
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August 1999 |
Energy-consistent pseudopotentials for quantum Monte Carlo calculations
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June 2007 |
Band gaps and optical spectra from single- and double-layer fluorographene to graphite fluoride: many-body effects and excitonic states: Band gaps and optical spectra from single- and double-layer fluorographene to graphite fluoride
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September 2014 |
Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
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June 2016 |
Fluorographene: A Wide Bandgap Semiconductor with Ultraviolet Luminescence
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January 2011 |
Understanding band gaps of solids in generalized Kohn–Sham theory
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March 2017 |
Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo
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June 2015 |
Electronic and optical properties of fluorinated graphene: A many-body perturbation theory study
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March 2013 |
QWalk: A quantum Monte Carlo program for electronic structure
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May 2009 |
Fluorographene: A Two-Dimensional Counterpart of Teflon
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November 2010 |
Finite-size errors in continuum quantum Monte Carlo calculations
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September 2008 |
Band Gaps and Optical Spectra of Chlorographene, Fluorographene and Graphane from G 0 W 0 , GW 0 and GW Calculations on Top of PBE and HSE06 Orbitals
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August 2013 |
A new look at correlation energy in atomic and molecular systems. II. The application of the Green’s function Monte Carlo method to LiH
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July 1982 |
Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the -center defect in MgO
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April 2013 |
Optical Gaps and Excitonic Properties of 2D Materials by Hybrid Time-Dependent Density Functional Theory: Evidences for Monolayers and Prospects for van der Waals Heterostructures
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August 2020 |
Photoluminescence from nanocrystalline graphite monofluoride
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October 2010 |
Reactivity of Fluorographene: A Facile Way toward Graphene Derivatives
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April 2015 |
The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
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January 2013 |
Halogenated Graphenes: Rapidly Growing Family of Graphene Derivatives
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July 2013 |
Fractional Charge by Fixed-Node Diffusion Monte Carlo Method
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October 2019 |
Disentanglement of triplet and singlet states of azobenzene: direct EELS detection and QMC modeling
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January 2011 |
A random‐walk simulation of the Schrödinger equation: H + 3
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August 1975 |
Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials
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August 2013 |
Quantum Monte Carlo of nitrogen: Atom, dimer, atomic, and molecular solids
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April 1994 |
Properties of Fluorinated Graphene Films
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August 2010 |
Fluorographane C2FH: Stable and wide band gap insulator with huge excitonic effect
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August 2018 |
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions
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October 2019 |
Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures
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June 2017 |
Noncovalent Interactions by Quantum Monte Carlo
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April 2016 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Discovering correlated fermions using quantum Monte Carlo
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August 2016 |
Excited states of methylene from quantum Monte Carlo
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September 2009 |
Applications of quantum Monte Carlo methods in condensed systems
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January 2011 |
Tuning of fluorine content in graphene: towards large-scale production of stoichiometric fluorographene
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January 2015 |
Ground and excited electronic states of azobenzene: A quantum Monte Carlo study
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December 2010 |
Quantum Monte Carlo and Related Approaches
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December 2011 |
Monte Carlo simulation of a many-fermion study
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October 1977 |
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
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June 2014 |
Quasiparticle and excitonic gaps of one-dimensional carbon chains
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January 2016 |
Many-body electronic structure of by real-space quantum Monte Carlo
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July 2020 |
Multideterminant Wave Functions in Quantum Monte Carlo
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June 2012 |
Fermion nodes
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June 1991 |