Numerical methods for efficient GW calculations and the applications in low dimensional systems (Journal Article)
Electronic Structure, 4 , pp. 023003, 2022.
Quasiparticle energies and optical excitations of 3C-SiC divacancy from GW and GW plus Bethe-Salpeter equation calculations (Journal Article)
Physical Review Materials, 6 , pp. 036201, 2022.
Space-Filling Curves for Real-Space Electronic Structure Calculations (Journal Article)
Journal of Chemical Theory and Computation, 17 , pp. 4039, 2021.
Accelerating Time-Dependent Density Functional Theory and GW Calculations for Molecules and Nanoclusters with Symmetry Adapted Interpolative Separable Density Fitting (Journal Article)
Journal of Chemical Theory and Computation, 16 , pp. 2216, 2020.
Real-Space Based Benchmark of G0W0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering (Journal Article)
Journal of Chemical Theory and Computation, 15 , pp. 5299, 2019.
Effect of multi-orbital contributions to strong-field ionization of benzene derivatives (Journal Article)
Physical Review A, 98 , pp. 053421, 2019.
The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations (Journal Article)
Physical Chemistry Chemical Physics, 20 , pp. 19188, 2018.
Benchmarking the GW Approximation and Bethe--Salpeter Equation for Groups IB and IIB Atoms and Monoxides (Journal Article)
Journal of Chemical Theory and Computation, 13 , pp. 2135, 2017.
Orientation dependence of the work function: metal nanocrystals (Journal Article)
J. Chem. Phys., 147 , pp. 214301, 2017.
Optimizing kernel methods for Poisson integrals on a uniform grid (Journal Article)
Computer Physics Communications, 215 , pp. 1, 2017.
Size dependent electronic properties of silicon quantum dots—An analysis with hybrid, screened hybrid and local density functional theory (Journal Article)
Computer Physics Communications, 221 , pp. 95, 2017.
Real-Space Pseudopotential Method for Computing the Vibrational Stark Effect (Journal Article)
J. Chem. Phys., 145 , pp. 174111, 2016.
First-principles non-contact atomic force microscopy image simulations with frozen density embedding theory (Journal Article)
Nano Lett., 16 (3242), 2016.
First-principles study of vibrational properties and Raman spectra in Li-doped Si nanocrystals (Journal Article)
Chem. Phys. Lett., 646 , pp. 136, 2016.
Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets (Journal Article)
Journal of Chemical Physics, 144 , pp. 084104, 2016.
Efficient computation of the Hartree--Fock exchange in real-space with projection operators (Journal Article)
Journal of Chemical Theory and Computation, 12 , pp. 3614, 2016.
The effect of interface on quantum confinement and electronic structure across the Pb/Si(111) junction (Journal Article)
Solid State Comm., 217 , pp. 43, 2015.
Ionization of a P-doped Si(111) nanofilm using two dimensional periodic boundary conditions (Journal Article)
Phys. Rev. B, 91 , pp. 235445, 2015.
High Order Forces and Nonlocal Operators in a Kohn-Sham Hamiltonian (Journal Article)
Phys. Chem. Chem. Phys., 17 , pp. 31542, 2015.
On the preconditioning'' function used in plane-wave DFT calculations and its generalization (Journal Article)
Commun. in Comput. Phys., 18 , pp. 167, 2015.