Daniel Neuhauser
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View article: Structural Engineering of Cyanine Dyes to Access Highly Redshifted and Emissive J-aggregates
Structural Engineering of Cyanine Dyes to Access Highly Redshifted and Emissive J-aggregates Open
Molecular design of two-dimensional (2D) and tubular excitonic aggregates would enable access to extraordinary and unusual photophysical properties via control over supramolecular structure. Here, we synthesize four heptamethine cyanines t…
View article: A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry
A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry Open
Molecules and materials often display distributed heterogeneous properties. Modeling the behavior of a single molecule with these properties (e.g. via Monte-Carlo simulations) requires a rapid way to sample distributions of interest and de…
View article: No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes
No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes Open
We introduce an individually fitted screened-exchange interaction for the time-dependent Hartree-Fock (TDHF) method and show that it resolves the missing binding energies in polymethine organic dye molecules compared to time-dependent dens…
View article: GW with hybrid functionals for large molecular systems
GW with hybrid functionals for large molecular systems Open
A low-cost approach for stochastically sampling static exchange during TDHF-type propagation is presented. This enables the use of an excellent hybrid DFT starting point for stochastic GW quasiparticle energy calculations. Generalized Kohn…
View article: Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid Time-Dependent Density Functional Theory Calculations
Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid Time-Dependent Density Functional Theory Calculations Open
We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state near-gap hybrid DFT to calculate absorption spectra within linear-response time-dependent generalized Kohn-Sham DFT (LR-GKS-TDDFT) for system…
View article: A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry
A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry Open
Molecules and materials often display distributed heterogeneous properties. Modeling the behavior of a single molecule with these properties (e.g. via Monte-Carlo simulations) requires a rapid way to sample distributions of interest and de…
View article: Time-dependent density functional theory with the orthogonal projector augmented wave method
Time-dependent density functional theory with the orthogonal projector augmented wave method Open
The projector augmented wave (PAW) method of Blöchl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic …
View article: Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations Open
We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-dependent Generalized Kohn-Sham DFT (LR-GKS-TDDFT), for syst…
View article: Time-Dependent Density Functional Theory with the Orthogonal Projector Augmented Wave Method
Time-Dependent Density Functional Theory with the Orthogonal Projector Augmented Wave Method Open
The projector augmented wave (PAW) method of Blöchl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic …
View article: Probing the limits of optical cycling in a predissociative diatomic molecule
Probing the limits of optical cycling in a predissociative diatomic molecule Open
Molecular predissociation, the spontaneous nonradiative bond-breaking process, can limit the ability to scatter a large number of photons required to reach the ultracold regime in laser cooling. Unlike rovibrational branching, predissociat…
View article: Deterministic/Fragmented-Stochastic Exchange for Large Scale Hybrid DFT Calculations
Deterministic/Fragmented-Stochastic Exchange for Large Scale Hybrid DFT Calculations Open
We develop an efficient approach to evaluate range-separated exact exchange for grid or plane-wave based representations within the Generalized Kohn-Sham DFT (GKS-DFT) framework. The Coulomb kernel is fragmented in reciprocal space, and we…
View article: Stochastic Metholodgy Shows Molecular Interactions Protect 2D Polaritons
Stochastic Metholodgy Shows Molecular Interactions Protect 2D Polaritons Open
We introduce stochastic techniques that enable the simulations of polaritons resulting from placing giant 2D molecular aggregate crystals with $10^8$ interacting excitonic dyes in realistic multi-mode cavities. We show that the intermolecu…
View article: Probing the limits of optical cycling in a predissociative diatomic molecule
Probing the limits of optical cycling in a predissociative diatomic molecule Open
Molecular predissociation is the spontaneous, nonradiative bond breaking process that can occur upon excitation. In the context of laser cooling, predissociation is an unwanted consequence of molecular structure that limits the ability to …
View article: Optimized attenuated interaction: Enabling stochastic Bethe–Salpeter spectra for large systems
Optimized attenuated interaction: Enabling stochastic Bethe–Salpeter spectra for large systems Open
We develop an improved stochastic formalism for the Bethe–Salpeter equation (BSE), based on an exact separation of the effective-interaction W into two parts, W = (W − vW) + vW, where the latter is formally any translationally invariant in…
View article: Optimized Attenuated Interaction: Enabling Stochastic Bethe-Salpeter Spectra for Large Systems
Optimized Attenuated Interaction: Enabling Stochastic Bethe-Salpeter Spectra for Large Systems Open
We develop an improved stochastic formalism for the Bethe-Salpeter equation, based on an exact separation of the effective-interaction $W$ to two parts, $W=(W-v_W)+v_W$ where the latter is formally any translationally-invariant interaction…
View article: Bethe–Salpeter equation spectra for very large systems
Bethe–Salpeter equation spectra for very large systems Open
We present a highly efficient method for the extraction of optical properties of very large molecules via the Bethe–Salpeter equation. The crutch of this approach is the calculation of the action of the effective Coulombic interaction, W, …
View article: Gapped-filtering for efficient Chebyshev expansion of the density projection operator
Gapped-filtering for efficient Chebyshev expansion of the density projection operator Open
We develop the gapped-filtering method, whereby a short Chebyshev expansion accurately represents the density-matrix operator. The method optimizes the Chebyshev coefficients to give the correct density matrix at all energies except within…
View article: Bridging the gap between H- and J-aggregates: Classification and supramolecular tunability for excitonic band structures in two-dimensional molecular aggregates
Bridging the gap between H- and J-aggregates: Classification and supramolecular tunability for excitonic band structures in two-dimensional molecular aggregates Open
Molecular aggregates with long-range excitonic couplings have drastically different photophysical properties compared to their monomer counterparts. From Kasha's model for one-dimensional systems, positive or negative excitonic couplings l…
View article: Super-resolution Imaging of Plasmonic Near-Fields: Overcoming Emitter Mislocalizations
Super-resolution Imaging of Plasmonic Near-Fields: Overcoming Emitter Mislocalizations Open
Plasmonic nano-objects have shown great potential in enhancing applications like biological/chemical sensing, light harvesting and energy transfer, and optical/quantum computing. Therefore, an extensive effort has been vested in optimizing…
View article: Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates
Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates Open
Molecular aggregates with long-range excitonic couplings have drastically different photophysical properties compared to their monomer counterparts. From Kasha’s model for 1-dimensional systems, positive or negative excitonic couplings lea…
View article: Stochastic Vector Techniques in Ground-State Electronic Structure
Stochastic Vector Techniques in Ground-State Electronic Structure Open
We review a suite of stochastic vector computational approaches for studying the electronic structure of extended condensed matter systems. These techniques help reduce algorithmic complexity, facilitate efficient parallelization, simplify…
View article: Tempering stochastic density functional theory
Tempering stochastic density functional theory Open
We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is achieved by rewriting the electronic densit…
View article: Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates
Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates Open
Molecular aggregates with long-range excitonic couplings have drastically different photophysical properties compared to their monomer counterparts. From Kasha’s model for 1-dimensional systems, positive or negative excitonic couplings lea…
View article: Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates
Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates Open
Molecular aggregates with long-range excitonic couplings have drastically different photophysical properties compared to their monomer counterparts. From Kasha’s model for 1-dimensional systems, positive or negative excitonic couplings lea…
View article: Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates
Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates Open
Molecular aggregates with long-range excitonic couplings have drastically different photophysical properties compared to their monomer counterparts. From Kasha’s model for 1-dimensional systems, positive or negative excitonic couplings lea…
View article: Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates
Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates Open
Molecular aggregates with long-range excitonic couplings have drastically different photophysical properties compared to their monomer counterparts. From Kasha’s model for 1-dimensional systems, positive or negative excitonic couplings lea…
View article: Tuning the range separation parameter in periodic systems
Tuning the range separation parameter in periodic systems Open
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 standard tuning procedure relies on calculation of total energie…
View article: Stochastically Realized Observables for Excitonic Molecular Aggregates
Stochastically Realized Observables for Excitonic Molecular Aggregates Open
We show that a stochastic approach enables calculations of the optical properties of large 2-dimensional and nanotubular excitonic molecular aggregates. Previous studies of such systems relied on numerically diagonalizing the dense and dis…
View article: Real-space orthogonal projector-augmented-wave method
Real-space orthogonal projector-augmented-wave method Open
The projector augmented wave (PAW) method of Bl\"ochl makes smooth but non-orthogonal orbitals. Here we show how to make PAW orthogonal, using a cheap transformation of the wave-functions. We show that the resulting Orthogonal PAW (OPAW), …