102 entries « 1 of 6 »

S. Baroni V. Gavini, V. Blum; Perez, D.

Roadmap on electronic structure codes in the exascale era (Journal Article)

In: Modelling and Simulation in Materials Science and Engineering, vol. 31, pp. 063301, 2023.

(BibTeX)

Dogan, M; Liou, K-H; Chelikowsky, J R

Real-space solution to the electronic structure problem for nearly a million electrons (Journal Article)

In: The Journal of Chemical Physics, vol. 158, pp. 244114, 2023.

(BibTeX)

Dogan, M; Liou, K-H; Chelikowsky, J R

Solving the electronic structure problem for over 100,000 atoms in real space (Journal Article)

In: Physical Review Materials, vol. 7, pp. L063001, 2023.

(BibTeX)

Gao, W; Xia, W; Zhang, P; Chelikowsky, J R; Zhao, J

Numerical methods for efficient GW calculations and the applications in low dimensional systems (Journal Article)

In: Electronic Structure, vol. 4, pp. 023003, 2022.

(BibTeX)

Gao, W; da Jornada, F H; Ben, M Del; Deslippe, J; Louie, S G; Chelikowsky, J R

Quasiparticle energies and optical excitations of 3C-SiC divacancy from GW and GW plus Bethe-Salpeter equation calculations (Journal Article)

In: Physical Review Materials, vol. 6, pp. 036201, 2022.

(BibTeX)

Liou, K H; Biller, A.; Chelikowsky, J R

Space-Filling Curves for Real-Space Electronic Structure Calculations (Journal Article)

In: Journal of Chemical Theory and Computation, vol. 17, pp. 4039, 2021.

(BibTeX)

Gao, W; Chelikowsky, J R

Accelerating Time-Dependent Density Functional Theory and GW Calculations for Molecules and Nanoclusters with Symmetry Adapted Interpolative Separable Density Fitting (Journal Article)

In: Journal of Chemical Theory and Computation, vol. 16, pp. 2216, 2020.

(BibTeX)

Gao, W; Chelikowsky, J R

Real-Space Based Benchmark of G0W0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering (Journal Article)

In: Journal of Chemical Theory and Computation, vol. 15, pp. 5299, 2019.

(BibTeX)

Yahel, E.; Natan, A.

Effect of multi-orbital contributions to strong-field ionization of benzene derivatives (Journal Article)

In: Physical Review A, vol. 98, pp. 053421, 2019.

(BibTeX)

Gao, W; Hung, L; Ogut, S; Chelikowsky, J R

The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations (Journal Article)

In: Physical Chemistry Chemical Physics, vol. 20, pp. 19188, 2018.

(BibTeX)

Hung, L; Bruneval, F; Baishya, K; Ogut, S

Benchmarking the GW Approximation and Bethe--Salpeter Equation for Groups IB and IIB Atoms and Monoxides (Journal Article)

In: Journal of Chemical Theory and Computation, vol. 13, pp. 2135, 2017.

(BibTeX)

Gao, L; Souto-Casares, J; Chelikowsky, J. R.; Demkov, A A

Orientation dependence of the work function: metal nanocrystals (Journal Article)

In: J. Chem. Phys., vol. 147, pp. 214301, 2017.

(BibTeX)

Gabay, D.; Boag, A.; Natan, A.

Optimizing kernel methods for Poisson integrals on a uniform grid (Journal Article)

In: Computer Physics Communications, vol. 215, pp. 1, 2017.

(BibTeX)

Gabay, D.; Wang, X.; Lomakin, V.; Boag, A.; Jain, M.; Natan, A.

Size dependent electronic properties of silicon quantum dots—An analysis with hybrid, screened hybrid and local density functional theory (Journal Article)

In: Computer Physics Communications, vol. 221, pp. 95, 2017.

(BibTeX)

Garrett, B F; Azuri, I; Kronik, L.; Chelikowsky, J R

Real-Space Pseudopotential Method for Computing the Vibrational Stark Effect (Journal Article)

In: J. Chem. Phys., vol. 145, pp. 174111, 2016.

(BibTeX)

Sakai, Y; Lee, A J; Chelikowsky, J R

First-principles non-contact atomic force microscopy image simulations with frozen density embedding theory (Journal Article)

In: Nano Lett., vol. 16, no. 3242, 2016.

(BibTeX)

Bobbitt, N S; Chelikowsky, J R

First-principles study of vibrational properties and Raman spectra in Li-doped Si nanocrystals (Journal Article)

In: Chem. Phys. Lett., vol. 646, pp. 136, 2016.

(BibTeX)

Boffi, N. M; Jain, M.; Natan, A.

Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets (Journal Article)

In: Journal of Chemical Physics, vol. 144, pp. 084104, 2016.

(BibTeX)

Boffi, N. M.; Jain, M.; Natan, A.

Efficient computation of the Hartree--Fock exchange in real-space with projection operators (Journal Article)

In: Journal of Chemical Theory and Computation, vol. 12, pp. 3614, 2016.

(BibTeX)

Chan, T -L; Souto-Casares, J; Chelikowsky, J R; Ho, K -M; Wang, C -Z; Zhang, S

The effect of interface on quantum confinement and electronic structure across the Pb/Si(111) junction (Journal Article)

In: Solid State Comm., vol. 217, pp. 43, 2015.

(BibTeX)

102 entries « 1 of 6 »