Related references
Note: Only part of the references are listed.A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3
Daniel Staros et al.
JOURNAL OF CHEMICAL PHYSICS (2022)
A pathway toward high-throughput quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D) GaSxSe1-x
Daniel Wines et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods
Hyeondeok Shin et al.
PHYSICAL REVIEW MATERIALS (2021)
CrI3 revisited with a many-body ab initio theoretical approach
Tom Ichibha et al.
PHYSICAL REVIEW MATERIALS (2021)
Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases
Abdulgani Annaberdiyev et al.
PHYSICAL REVIEW B (2021)
Scalable synthesis of water-dispersible 2D manganese dioxide monosheets
Shaopeng Rong et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2020)
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
P. R. C. Kent et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe
Daniel Wines et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Binding and excitations in SixHy molecular systems using quantum Monte Carlo
Guangming Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene
T. Frank et al.
PHYSICAL REVIEW X (2019)
Exploring the electronic and magnetic properties of new metal halides from bulk to two-dimensional monolayer: RuX3 (X = Br, I)
Fatih Ersan et al.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2019)
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)
Calculating critical temperatures for ferromagnetic order in two-dimensional materials
Daniele Torelli et al.
2D MATERIALS (2019)
Structural, electronic, and magnetic properties of bulk and epitaxial LaCoO3 through diffusion Monte Carlo
Kayahan Saritas et al.
PHYSICAL REVIEW MATERIALS (2019)
Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene
Yelda Kadioglu et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Strong room-temperature ferromagnetism in VSe2 monolayers on van der Waals substrates
Manuel Bonilla et al.
NATURE NANOTECHNOLOGY (2018)
Electronic and magnetic properties of monolayer alpha-RuCl3: a first-principles and Monte Carlo study
S. Sarikurt et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides
Kayahan Saritas et al.
PHYSICAL REVIEW MATERIALS (2018)
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)
Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo
Kayahan Saritas et al.
PHYSICAL REVIEW B (2018)
Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals
Cheng Gong et al.
NATURE (2017)
Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit
Bevin Huang et al.
NATURE (2017)
Accuracy of ab initio electron correlation and electron densities in vanadium dioxide
Ilkka Kylanpaa et al.
PHYSICAL REVIEW MATERIALS (2017)
Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
I. G. Buda et al.
SCIENTIFIC REPORTS (2017)
Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides
E. Mostaani et al.
PHYSICAL REVIEW B (2017)
On the origin of magnetic anisotropy in two dimensional CrI3
J. L. Lado et al.
2D MATERIALS (2017)
Binding energies of trions and biexcitons in two-dimensional semiconductors from diffusion quantum Monte Carlo calculations
M. Szyniszewski et al.
PHYSICAL REVIEW B (2017)
A Metal-Insulator Transition of the Buried MnO2 Monolayer in Complex Oxide Heterostructure
Heng-Jui Liu et al.
ADVANCED MATERIALS (2016)
Nexus: A modular workflow management system for quantum simulation codes
Jaron T. Krogel
COMPUTER PHYSICS COMMUNICATIONS (2016)
Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo
Ye Luo et al.
NEW JOURNAL OF PHYSICS (2016)
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magneli phase
Anouar Benali et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
Jaron T. Krogel et al.
PHYSICAL REVIEW B (2016)
Energetics of MnO2 polymorphs in density functional theory
Daniil A. Kitchaev et al.
PHYSICAL REVIEW B (2016)
Electronic and magnetic properties of single-layer MPX3 metal phosphorous trichalcogenides
Bheema Lingam Chittari et al.
PHYSICAL REVIEW B (2016)
Competing collinear magnetic structures in superconducting FeSe by first-principles quantum Monte Carlo calculations
Brian Busemeyer et al.
PHYSICAL REVIEW B (2016)
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
Juan A. Santana et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
The Nature of the Inter layer Interaction in Bulk and Few-Layer Phosphorus
L. Shulenburger et al.
NANO LETTERS (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca2CuO3
Kateryna Foyevtsova et al.
PHYSICAL REVIEW X (2014)
The Intrinsic Ferromagnetism in a MnO2 Monolayer
M. Kan et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Ferromagnetic two-dimensional crystals: Single layers of K2CuF4
B. Sachs et al.
PHYSICAL REVIEW B (2013)
Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure
C. Ataca et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Thin Films of Sodium Birnessite-Type MnO2: Optical Properties, Electronic Band Structure, and Solar Photoelectrochemistry
Blaise A. Pinaud et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT+U study
Chenghua Sun et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Continuum variational and diffusion quantum Monte Carlo calculations
R. J. Needs et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Systematic Reduction of Sign Errors in Many-Body Calculations of Atoms and Molecules
Michal Bajdich et al.
PHYSICAL REVIEW LETTERS (2010)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Inhomogeneous backflow transformations in quantum Monte Carlo calculations
P. Lopez Rios et al.
PHYSICAL REVIEW E (2006)
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang et al.
PHYSICAL REVIEW B (2006)
Photocurrent generation from semiconducting manganese oxide nanosheets in response to visible light
N Sakai et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Jastrow correlation factor for atoms, molecules, and solids
ND Drummond et al.
PHYSICAL REVIEW B (2004)
Layered MnO2 nanobelts:: Hydrothermal synthesis and electrochemical measurements
RH Ma et al.
ADVANCED MATERIALS (2004)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Redoxable nanosheet crystallites of MnO2 derived via delamination of a layered manganese oxide
Y Omomo et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Quantum Monte Carlo simulations of solids
WMC Foulkes et al.
REVIEWS OF MODERN PHYSICS (2001)
Share Paper
