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Adherent biological cells generate traction forces on a substrate that play a central role for migration, mechanosensing, differentiation, and collective behavior. The established method for quantifying this cell-substrate interaction is…
Multiscale plasmonic systems e.g. extended metallic nanostructures with sub-nanometer inter-distances) play a key role in the development of next-generation nano-photonic devices. An accurate modeling of the optical interactions in these…
In order to realize fault-tolerant quantum computation, tight evaluation of error threshold under practical noise models is essential. While non-Clifford noise is ubiquitous in experiments, the error threshold under non-Clifford noise…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
A generating coordinate is introduced into the exchange-correlation functional of density-functional theory (DFT). The many-body wave function is represented as a superposition of Kohn-Sham (KS) Slater determinants arising from different…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
A method for beyond-mean-field calculations based on an energy density functional is described. The main idea is to map the energy surface for the nuclear quadrupole deformation, obtained from an energy density functional at the mean-field…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
We outline a strategy to compute deeply inelastic scattering structure functions using a hybrid quantum computer. Our approach takes advantage of the representation of the fermion determinant in the QCD path integral as a quantum mechanical…
The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…
The surface code is a many-body quantum system, and simulating it in generic conditions is computationally hard. While the surface code is believed to have a high threshold, the numerical simulations used to establish this threshold are…
The leading order terms in a curvature expansion of the surface tension, the Tolman length (first order), and rigidities (second order) have been shown to play an important role in the description of nucleation processes. This work presents…
The Feynman integral is one of the most accurate methods for calculating density operator dynamics in open quantum systems. However, the number of time steps that can realistically be used is always limited, therefore one often obtains an…
In this paper, the translational addition theorem for spherical functions is employed to exactly calculate the acoustic radiation force produced by an arbitrary shaped beam on a sphere suspended in an inviscid fluid. The radiation force is…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give…
To reach the next frontier in multimode nonlinear optics, it is crucial to better understand the classical and quantum phenomena of systems with many interacting degrees of freedom -- both how they emerge and how they can be tailored to…