290 citations · 739 across the 21 of their papers we have counts for
21 papers
Origin of Flat Bands and Role of Electron Correlation in Lutetium Hydrides
Anmol Lamichhane, Adam Denchfield, Hyeondeok Shin +3
Lutetium hydrides (LuH, ) form a diverse series of phases, several of which superconduct under pressure. Characterizing their electronic properties has rema…
Many-body benchmarking of DFT local-registry energetics in bilayer InSe
Jeonghwan Ahn, Abdulgani Annaberdiyev, Jovan Nelson +2
Density functional theory (DFT) is widely used to model twisted bilayers, but the accuracy of the local stacking energetics underlying such models remains uncertain. Here, we bench…
Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +3
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource…
Correlation Effects on Coupled Electronic and Structural Properties of Doped Rare-Earth Trihydrides
Adam Denchfield, Hyeondeok Shin, Panchapakesan Ganesh +2
Rare-earth trihydrides (H) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoret…
Stacking Polymorphism of PtSe: Its Implication to Layer-dependent Metal-insulator Transitions
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +4
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe, a representa…
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Daniel Wines, Jeonghwan Ahn, Anouar Benali +10
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic…
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction
Hyeondeok Shin, Kevin Gasperich, Tomas Rojas +3
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theo…
Layer-dependent optically-induced spin polarization in InSe
Jovan Nelson, Teodor K. Stanev, Dmitry Lebedev +9
Optical control of spin in semiconductors has been pioneered using nanostructures of III-V and II-VI semiconductors, but the emergence of two-dimensional van der Waals materials of…
DFT+U and Quantum Monte Carlo study of electronic and optical properties of AgNiO and AgNiCoO delafossite
Hyeondeok Shin, Panchapakesan Ganesh, Paul R. C. Kent +5
As the only semimetallic -based delafossite, AgNiO has received a great deal of attention due to both its unique semimetallicity and its antiferromagnetism in the NiO$_…
Assessing the accuracy of compound formation energies with quantum Monte Carlo
Eric B. Isaacs, Hyeondeok Shin, Abdulgani Annaberdiyev +4
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Mo…
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi +3
In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The P…
Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo
Genki I. Prayogo, Hyeondeok Shin, Anouar Benali +2
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains uncl…
Doped NiO: the Mottness of a charge transfer insulator
Friederike Wrobel, Hyowon Park, Changhee Sohn +9
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of gre…
Diffusion Monte Carlo Study of the O Adsorption on a Single Layer Graphene
Hyeondeok Shin, Ye Luo, Anouar Benali +1
Diffusion Monte Carlo (DMC) calculations were performed for an accurate description of the nature of the O adsorption on a single layer graphene. We investigated the stable ori…
Defect energetics of cubic hafnia from quantum Monte Carlo simulations
Raghuveer Chimata, Hyeondeok Shin, Anouar Benali +1
Cubic hafnia (HfO) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrad…
Giant anisotropy of Gilbert damping in epitaxial CoFe films
Yi Li, Fanlong Zeng, Steven S. -L. Zhang +9
Tailoring Gilbert damping of metallic ferromagnetic thin films is one of the central interests in spintronics applications. Here we report a giant Gilbert damping anisotropy in epi…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
The Nature of Interlayer Binding and Stacking of - Hybridized Carbon Layers: A Quantum Monte Carlo Study
Hyeondeok Shin, Jeongnim Kim, Hoonkyung Lee +3
-graphyne is a two-dimensional sheet of - hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridize…
Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte Carlo
Hyeondeok Shin, Anouar Benali, Ye Luo +5
Zirconia (zirconium dioxide) and hafnia (hafnium dioxide) are binary oxides used in a range of applications. Because zirconium and hafnium are chemically equivalent, they have thre…
Cohesion Energetics of Carbon Allotropes : Quantum Monte Carlo Study
Hyeondeok Shin, Sinabro Kang, Jahyun Koo +3
We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including -bonded diamond, -bonded graphene, - hybri…
Mott-insulator to commensurate-solid transition in a 4He layer on α-graphyne: Pseudo-spin symmetry breaking under a particle-induced pseudo-magnetic field
Yongkyung Kwon, Hyeondeok Shin, Hoonkyung Lee
Path-integral Monte Carlo calculations were performed to study the adsorption of He atoms on -graphyne. We find that one He atom can be embedded onto the in-plane center…