96 entries « 1 of 5 »

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)

Journal of Chemical Theory and Computation, 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)

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

(BibTeX)

Yahel, E; Natan, A

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

Physical Review A, 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)

Physical Chemistry Chemical Physics, 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)

Journal of Chemical Theory and Computation, 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)

J. Chem. Phys., 147 , pp. 214301, 2017.

(BibTeX)

Gabay, D; Boag, A; Natan, A

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

Computer Physics Communications, 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)

Computer Physics Communications, 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)

J. Chem. Phys., 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)

Nano Lett., 16 (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)

Chem. Phys. Lett., 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)

Journal of Chemical Physics, 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)

Journal of Chemical Theory and Computation, 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)

Solid State Comm., 217 , pp. 43, 2015.

(BibTeX)

Chan, T -L; Lee, A J; Chelikowsky, J R

Ionization of a P-doped Si(111) nanofilm using two dimensional periodic boundary conditions (Journal Article)

Phys. Rev. B, 91 , pp. 235445, 2015.

(BibTeX)

Bobbitt, N S; Schofield, G; Lena, C; Chelikowsky, J R

High Order Forces and Nonlocal Operators in a Kohn-Sham Hamiltonian (Journal Article)

Phys. Chem. Chem. Phys., 17 , pp. 31542, 2015.

(BibTeX)

Zhou, Y; Chelikowsky, J R; Gao, X; Zhou, A

On the preconditioning'' function used in plane-wave DFT calculations and its generalization (Journal Article)

Commun. in Comput. Phys., 18 , pp. 167, 2015.

(BibTeX)

Natan, A

Fock-exchange for periodic structures in the real-space formalism and the KLI approximation (Journal Article)

Physical Chemistry Chemical Physics, 17 , pp. 31510, 2015.

(BibTeX)

Zuzovski, M; Boag, A; Natan, A

An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space grid (Journal Article)

Physical Chemistry Chemical Physics, 17 , pp. 31550, 2015.

(BibTeX)

Kraisler, E; Kronik, L

Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations (Journal Article)

J. Chem. Phys. (Special issue on Density Functional Theory), 140 , pp. 18A540, 2014.

(BibTeX)

96 entries « 1 of 5 »

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