107 citations · 430 across the 20 of their papers we have counts for
20 papers
A Precision Emulation Approach to the GPU Acceleration of Ab Initio Electronic Structure Calculations
Hang Liu, Junjie Li, Yinzhi Wang +2
This study explores the use of INT8-based emulation for accelerating traditional FP64-based HPC workloads on modern GPU architectures. Through SCILIB-Accel automatic BLAS offload t…
Machine-learning Guided Search for Phonon-mediated Superconductivity in Boron and Carbon Compounds
Niraj K. Nepal, Lin-Lin Wang
We present a workflow that iteratively combines \textit{ab-initio} calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stabili…
HTESP (High-throughput electronic structure package): a Package for the high-throughput calculations
Niraj K. Nepal, Paul C. Canfield, Lin-Lin Wang
High-throughput calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of sev…
Design and Predict Tetragonal van der Waals Layered Quantum Materials of MPdI (M=Ga, In and 3 Transition Metals)
Niraj K. Nepal, Tyler J. Slade, Joanna M. Blawat +8
Quantum materials with stacked van der Waals (vdW) layers hosting non-trivial band structure topology and magnetism have shown many interesting properties. Using high throughput de…
Imaginary phonon modes and phonon-mediated superconductivity in Y2C3
Niraj K. Nepal, Paul C. Canfield, Lin-Lin Wang
For YC with a superconducting critical temperature (T) 18 K, zone-center imaginary optical phonon modes have been found for the high-symmetry - structure…
Origin of Charge Density Wave in Topological Semimetals SrAl4 and EuAl4
Lin-Lin Wang, Niraj K. Nepal, Paul C. Canfield
Topological semimetals in BaAl4-type structure show many interesting behaviors, such as charge density wave (CDW) in SrAl4 and EuAl4, but not the isostructural and isovalent BaAl4,…
Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons
Bimal Neupane, Hong Tang, Niraj K. Nepal +1
We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density f…
Tunable band gaps and optical absorption properties of bent MoS nanoribbons
Hong Tang, Bimal Neupane, Santosh Neupane +3
The large tunability of band gaps and optical absorptions of armchair MoS nanoribbons of different widths under bending is studied using density functional theory and many-body…
First-principles wavevector- and frequency-dependent exchange-correlation kernel for jellium at all densities
Aaron D. Kaplan, Niraj K. Nepal, Adrienn Ruzsinszky +2
We propose a spatially and temporally nonlocal exchange-correlation (xc) kernel for the spin-unpolarized fluid phase of ground-state jellium, for use in time-dependent density func…
Progress towards understanding ultranonlocality through the wavevector and frequency dependence of approximate exchange-correlation kernels
Niraj K. Nepal, Aaron D. Kaplan, J. M. Pitarke +1
In the framework of time-dependent density functional theory (TDDFT), the exact exchange-correlation (xc) kernel determines the ground-state energy, excited-state e…
Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations
Bimal Neupane, Hong Tang, Niraj K. Nepal +2
The recent TASK meta-GGA density functional [Phys. Rev. Research, 1, 033082 (2019)] is constructed with an enhanced nonlocality in the generalized Kohn-Sham scheme, and therefore h…
Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces
Santosh Adhikari, Niraj K. Nepal, Hong Tang +1
Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. No…
The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules
Santosh Adhikari, Biswajit Santra, Shiqi Ruan +4
(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occ…
Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
John P. Perdew, Adrienn Ruzsinszky, Jianwei Sun +2
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total densities,…
Formation energy puzzle in intermetallic alloys: Random phase approximation fails to predict accurate formation energies
Niraj K. Nepal, Santosh Adhikari, Bimal Neupane +1
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximatio…
Constraint-based Wavevector- and Frequency-dependent Exchange-Correlation Kernel of the Uniform Electron Gas
Adrienn Ruzsinszky, Niraj K. Nepal, J. M. Pitarke +1
According to time-dependent density functional theory, the exact exchange-correlation kernel f(n, q, ) determines not only the ground-state energy but also the excited-st…
Understanding plasmon dispersion in nearly-free-electron metals: the relevance of exact constraints for novel exchange-correlation kernels within time-dependent density functional theory
Niraj K. Nepal, Santosh Adhikari, Bimal Neupane +3
Small-wavevector excitations in Coulomb-interacting systems can be decomposed into the high-energy collective longitudinal plasmon and the low-energy single-electron excitations. A…
Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation
Niraj K. Nepal, Santosh Adhikari, Jefferson E. Bates +1
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with…
Stretched or noded orbital densities and self-interaction correction in density functional theory
Chandra Shahi, Puskar Bhattarai, Kamal Wagle +17
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not o…
First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides
Niraj K. Nepal, Liping Yu, Qimin Yan +1
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending…