4.7 Article

A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Accurate Atomic Correlation and Total Energies for Correlation Consistent Effective Core Potentials

Abdulgani Annaberdiyev et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Charge Density and Redox Potential of LiNiO2 Using Ab Initio Diffusion Quantum Monte Carlo

Kayahan Saritas et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Article Chemistry, Physical

Electronic properties of bare and functionalized two-dimensional (2D) tellurene structures

Daniel Wines et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo: A Case Study of Mn4+-Doped Phosphors

Kayahan Saritas et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Article Materials Science, Multidisciplinary

Structural, electronic, and magnetic properties of bulk and epitaxial LaCoO3 through diffusion Monte Carlo

Kayahan Saritas et al.

PHYSICAL REVIEW MATERIALS (2019)

Article Materials Science, Multidisciplinary

Prediction for the singlet-triplet excitation energy for the spinel MgTi2O4 using first-principles diffusion Monte Carlo

Brian Busemeyer et al.

PHYSICAL REVIEW B (2019)

Article Physics, Condensed Matter

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

Jeongnim Kim et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2018)

Article Chemistry, Multidisciplinary

Elastic properties and breaking strengths of GaS, GaSe and GaTe nanosheets

Basant Chitara et al.

NANOSCALE (2018)

Article Nanoscience & Nanotechnology

被撤回的出版物: Optical properties of two-dimensional GaS and GaSe monolayers (Retracted article. See vol. 139, 2022)

Hamad Rahman Jappor et al.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2018)

Article Materials Science, Multidisciplinary

Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo

Hyeondeok Shin et al.

PHYSICAL REVIEW MATERIALS (2018)

Article Chemistry, Physical

Tuning Schottky barriers for monolayer GaSe FETs by exploiting a weak Fermi level pinning effect

Nanshu Liu et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Engineering, Electrical & Electronic

Vibrational properties of GaSe: a layer dependent study from experiments to theory

Mahfujur Rahaman et al.

SEMICONDUCTOR SCIENCE AND TECHNOLOGY (2018)

Article Materials Science, Multidisciplinary

Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides

Kayahan Saritas et al.

PHYSICAL REVIEW MATERIALS (2018)

Article Chemistry, Physical

Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods

Hongxia Hao et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Materials Science, Multidisciplinary

Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo

Kayahan Saritas et al.

PHYSICAL REVIEW B (2018)

Review Nanoscience & Nanotechnology

Exciton physics and device application of two-dimensional transition metal dichalcogenide semiconductors

Thomas Mueller et al.

NPJ 2D MATERIALS AND APPLICATIONS (2018)

Article Chemistry, Physical

Hybrid functional calculations of electronic and thermoelectric properties of GaS, GaSe, and GaTe monolayers

Bhagwati Prasad Bahuguna et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies

Kayahan Saritas et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Physics, Condensed Matter

Electronic structure of novel GaS/GaSe heterostructures based on GaS and GaSe monolayers

Hamad Rahman Jappor

PHYSICA B-CONDENSED MATTER (2017)

Article Engineering, Electrical & Electronic

GaSe oxidation in air: from bulk to monolayers

Mahfujur Rahaman et al.

SEMICONDUCTOR SCIENCE AND TECHNOLOGY (2017)

Article Nanoscience & Nanotechnology

Crystal quality of two-dimensional gallium telluride and gallium selenide using Raman fingerprint

Jannatul Susoma et al.

AIP ADVANCES (2017)

Article Materials Science, Multidisciplinary

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

Ilkka Kylanpaa et al.

PHYSICAL REVIEW MATERIALS (2017)

Article Materials Science, Multidisciplinary

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

Hyeondeok Shin et al.

PHYSICAL REVIEW MATERIALS (2017)

Article Materials Science, Multidisciplinary

Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides

E. Mostaani et al.

PHYSICAL REVIEW B (2017)

Article Materials Science, Multidisciplinary

Tunable quasiparticle band gap in few-layer GaSe/graphene van der Waals heterostructures

Zeineb Ben Aziza et al.

PHYSICAL REVIEW B (2017)

Article Materials Science, Multidisciplinary

Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide

Jaehyung Yu et al.

PHYSICAL REVIEW B (2017)

Article Materials Science, Multidisciplinary

Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs

John Trail et al.

PHYSICAL REVIEW B (2017)

Article Materials Science, Multidisciplinary

Band structure diagram paths based on crystallography

Yoyo Hinuma et al.

COMPUTATIONAL MATERIALS SCIENCE (2017)

Article Nanoscience & Nanotechnology

Self-Driven Photodetector and Ambipolar Transistor in Atomically Thin GaTe-MoS2 p-n vdW Heterostructure

Shengxue Yang et al.

ACS APPLIED MATERIALS & INTERFACES (2016)

Article Chemistry, Multidisciplinary

Band Engineering by Controlling vdW Epitaxy Growth Mode in 2D Gallium Chalcogenides

Hui Cai et al.

ADVANCED MATERIALS (2016)

Article Computer Science, Interdisciplinary Applications

Nexus: A modular workflow management system for quantum simulation codes

Jaron T. Krogel

COMPUTER PHYSICS COMMUNICATIONS (2016)

Article Physics, Multidisciplinary

Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo

Ye Luo et al.

NEW JOURNAL OF PHYSICS (2016)

Article Chemistry, Physical

Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magneli phase

Anouar Benali et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Physics, Multidisciplinary

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

Haowei Peng et al.

PHYSICAL REVIEW X (2016)

Article Multidisciplinary Sciences

Two-dimensional GaSe/MoSe2 misfit bilayer heterojunctions by van der Waals epitaxy

Xufan Li et al.

SCIENCE ADVANCES (2016)

Article Materials Science, Multidisciplinary

Mechanical properties of monolayer GaS and GaSe crystals

M. Yagmurcukardes et al.

PHYSICAL REVIEW B (2016)

Article Chemistry, Multidisciplinary

Red-to-Ultraviolet Emission Tuning of Two-Dimensional Gallium Sulfide/Selenide

Chan Su Jung et al.

ACS NANO (2015)

Article Chemistry, Physical

Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

Juan A. Santana et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

Chandrima Mitra et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Multidisciplinary

Strong Second-Harmonic Generation in Atomic Layered GaSe

Xu Zhou et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

Article Physics, Applied

Mechanical stabilities and nonlinear properties of monolayer Gallium selenide under tension

Gang Liu et al.

MODERN PHYSICS LETTERS B (2015)

Article Chemistry, Multidisciplinary

The Nature of the Inter layer Interaction in Bulk and Few-Layer Phosphorus

L. Shulenburger et al.

NANO LETTERS (2015)

Article Chemistry, Physical

Functionalization of a GaSe monolayer by vacancy and chemical element doping

L. Ao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Materials Science, Multidisciplinary

Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo

Joshua A. Schiller et al.

PHYSICAL REVIEW B (2015)

Article Physics, Multidisciplinary

Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene

E. Mostaani et al.

PHYSICAL REVIEW LETTERS (2015)

Article Physics, Multidisciplinary

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2015)

Article Physics, Multidisciplinary

Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles

Huihuo Zheng et al.

PHYSICAL REVIEW LETTERS (2015)

Article Materials Science, Multidisciplinary

Photoluminescence of two-dimensional GaTe and GaSe films

O. Del Pozo-Zamudio et al.

2D MATERIALS (2015)

Article Chemistry, Multidisciplinary

Layer-Dependent Nonlinear Optical Properties and Stability of Non-Centrosymmetric Modification in Few-Layer GaSe Sheets

Wenjing Jie et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

Article Nanoscience & Nanotechnology

Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2

Yi Zhang et al.

NATURE NANOTECHNOLOGY (2014)

Article Chemistry, Physical

Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting

Houlong L. Zhuang et al.

CHEMISTRY OF MATERIALS (2013)

Article Crystallography

Growth and quality of gallium selenide (GaSe) crystals

Youbao Ni et al.

JOURNAL OF CRYSTAL GROWTH (2013)

Article Chemistry, Multidisciplinary

Synthesis and Photoresponse of Large GaSe Atomic Layers

Sidong Lei et al.

NANO LETTERS (2013)

Article Chemistry, Physical

Tunable electronic and dielectric behavior of GaS and GaSe monolayers

Yandong Ma et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Article Materials Science, Multidisciplinary

Band structure and optical transitions in atomic layers of hexagonal gallium chalcogenides

V. Zolyomi et al.

PHYSICAL REVIEW B (2013)

Article Chemistry, Multidisciplinary

GaS and GaSe Ultrathin Layer Transistors

Dattatray J. Late et al.

ADVANCED MATERIALS (2012)

Article Chemistry, Physical

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Nanoscience & Nanotechnology

Valley polarization in MoS2 monolayers by optical pumping

Hualing Zeng et al.

NATURE NANOTECHNOLOGY (2012)

Review Nanoscience & Nanotechnology

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

Qing Hua Wang et al.

NATURE NANOTECHNOLOGY (2012)

Article Physics, Multidisciplinary

Spin Multiplicity and Symmetry Breaking in Vanadium-Benzene Complexes

L. Horvathova et al.

PHYSICAL REVIEW LETTERS (2012)

Article Nanoscience & Nanotechnology

Single-layer MoS2 transistors

B. Radisavljevic et al.

NATURE NANOTECHNOLOGY (2011)

Article Materials Science, Multidisciplinary

Size-induced effects in gallium selenide electronic structure: The influence of interlayer interactions

D. V. Rybkovskiy et al.

PHYSICAL REVIEW B (2011)

Article Chemistry, Physical

Algorithmic differentiation and the calculation of forces by quantum Monte Carlo

Sandro Sorella et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Review Physics, Condensed Matter

Continuum variational and diffusion quantum Monte Carlo calculations

R. J. Needs et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2010)

Article Chemistry, Multidisciplinary

Emerging Photoluminescence in Monolayer MoS2

Andrea Splendiani et al.

NANO LETTERS (2010)

Article Physics, Multidisciplinary

Atomically Thin MoS2: A New Direct-Gap Semiconductor

Kin Fai Mak et al.

PHYSICAL REVIEW LETTERS (2010)

Review Physics, Condensed Matter

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

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Review Physics, Multidisciplinary

The electronic properties of graphene

A. H. Castro Neto et al.

REVIEWS OF MODERN PHYSICS (2009)

Article Chemistry, Physical

Energy-consistent pseudopotentials for quantum monte carlo calculations

M. Burkatzki et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Physics, Multidisciplinary

Alleviation of the fermion-sign problem by optimization of many-body wave functions

C. J. Umrigar et al.

PHYSICAL REVIEW LETTERS (2007)

Article Chemistry, Physical

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V. Krukau et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Physics, Multidisciplinary

Energy and variance optimization of many-body wave functions

CJ Umrigar et al.

PHYSICAL REVIEW LETTERS (2005)

Article Materials Science, Multidisciplinary

Jastrow correlation factor for atoms, molecules, and solids

ND Drummond et al.

PHYSICAL REVIEW B (2004)

Article Multidisciplinary Sciences

Electric field effect in atomically thin carbon films

KS Novoselov et al.

SCIENCE (2004)

Article Physics, Applied

The diffusion quantum Monte Carlo method: Designing trial wave functions for NiO

RJ Needs et al.

INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2003)

Article Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Review Physics, Multidisciplinary

Electronic excitations: density-functional versus many-body Green's-function approaches

G Onida et al.

REVIEWS OF MODERN PHYSICS (2002)

Review Physics, Multidisciplinary

Quantum Monte Carlo simulations of solids

WMC Foulkes et al.

REVIEWS OF MODERN PHYSICS (2001)