487 citations · 3.2k across the 72 of their papers we have counts for
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Stochastic density functional theory combined with Langevin dynamics for warm dense matter
Rebecca Efrat Hadad, Argha Roy, Eran Rabani +2
This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specific…
Tuning the range separation parameter in periodic systems
Wenfei Li, Vojtech Vlcek, Helen Eisenberg +3
Kohn-Sham DFT with optimally tuned range-separated hybrid (RSH) functionals provides accurate and nonempirical fundamental gaps for a wide variety of finite-size systems. The stand…
Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory
Alex J. Lee, Ming Chen, Wenfei Li +3
We apply a stochastic version of an optimally tuned range-separated hybrid functional to provide insight on the electronic properties of P- and B- doped Si nanocrystals of experime…
Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory within the Kubo-Greenwood formalism
Yael Cytter, Eran Rabani, Daniel Neuhauser +3
The Kubo-Greenwood (KG) formula is often used in conjunction with Kohn-Sham (KS) density functional theory (DFT) to compute the optical conductivity, particularly for warm dense ma…
Nonmonotonic band gap evolution in bent phosphorene nanosheets
Vojtech Vlcek, Eran Rabani, Roi Baer +1
Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic…
Stochastic Density Functional Theory at Finite Temperatures
Yael Cytter, Eran Rabani, Daniel Neuhauser +1
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to th…
Time-dependent Stochastic Bethe-Salpeter Approach
Eran Rabani, Roi Baer, Daniel Neuhauser
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function app…
Self-averaging stochastic Kohn-Sham density functional theory
Roi Baer, Daniel Neuhauser, Eran Rabani
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densitie…
Multiexciton generation in IV-VI nanocrystals: The role of carrier effective mass, band mixing, and phonon emission
Gal Zohar, Roi Baer, Eran Rabani
We study the role of the effective mass, band mixing and phonon emission on multiexciton generation in IV-VI nanocrystals. A 4-band k dot p effective mass model, which allows for a…
Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method
Tamar Stein, Helen Eisenberg, Leeor Kronik +1
We present a broadly-applicable, physically-motivated first-principles approach to determining the fundamental gap of finite systems. The approach is based on using a range-separat…
A new generalized Kohn-Sham method for fundamental band-gaps in solids
Helen R. Eisenberg, Roi Baer
We developed a method for calculating solid-state ground-state properties and fundamental band-gaps using a generalized Kohn-Sham approach combining a local density approximation (…
A density functional theory for symmetric radical cations from bonding to dissociation
Ester Livshits, Roi Baer
It is known for quite some time that approximate density functional (ADF) theories fail disastrously when describing the dis-sociative symmetric radical cations R2+. Considering th…
Distribution of carrier multiplication rates in CdSe and InAs nanocrystals
Eran Rabani, Roi Baer
The distribution of rates of carrier multiplication (CM) following photon absorption is calculated for semiconductor nanocrystals (NCs). The NC electronic structure is described us…
Theory of resonance energy transfer involving nanocrystals: the role of high multipoles
Roi Baer, Eran Rabani
A theory for the fluorescence resonance energy transfer (FRET) between a pair of semiconducting nanocrystal quantum dots is developed. Two types of donor-acceptor couplings for the…
A well-tempered density functional theory of electrons in molecules
Ester Livshits, Roi Baer
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities ar…
Inelastic effects in Aharonov-Bohm molecular interferometer
Oded Hod, Roi Baer, Eran Rabani
Inelastic effects arising from electron-phonon coupling in molecular Aharonov-Bohm (AB) interferometers are studied using the nonequilibrium Green's function method. Results for th…
A density functional theory with correct long-range asymptotic behavior
Roi Baer, Daniel Neuhauser
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asy…
Magnetoresistance Devices Based on Single Walled Carbon Nanotubes
Oded Hod, Eran Rabani, Roi Baer
We demonstrate the physical principles for the construction of a nanometer sized magnetoresistance device based on the Aharonov-Bohm effect. The proposed device is made of a short…
Feasible Nanometric Magnetoresistance Devices
Oded Hod, Roi Baer, Eran Rabani
The electrical conductance through a ring is sensitive to the threading magnetic flux. It contains a component that is periodic with an Aharonov-Bohm (AB) period equal to the quant…