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A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
Transport coefficients can be obtained from 2-point correlators using the Kubo formulae. It has been shown that the full leading order result for electrical conductivity and (QCD) shear viscosity is contained in the re-summed 2-point…
Varying temperatures influence the figure errors of freeform metal mirrors by thermal expansion. Furthermore, different materials lead to thermo-elastic bending effects. The article presents a derivation of a compensation approach for…
Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…
Spectral reconstruction is a well studied numerically ill-posed problem which arises due to the relation of the Euclidean correlator to the spectral function via an inhomogeneous Fredholm equation of the first kind. Several different…
Here we introduce a numerical method for computing conductivity via the Kubo Formula for incommensurate 2D bilayer heterostructures using a tight-binding framework. We begin with deriving the momentum space formulation and Kubo Formula from…
Phase reduction theory has been applied to many systems with limit cycles; however, it has limited applications in incompressible fluid systems. This is because the calculation of the phase sensitivity function, one of the fundamental…
Accurate path integral Monte Carlo or molecular dynamics calculations of isotope effects have until recently been expensive because of the necessity to reduce three types of errors present in such calculations: statistical errors due to…
Expanding upon previous work, using the path-integral formalism we derive expressions for the one-particle reduced density matrix and the two-point correlation function for a quadratic system of bosons that interact through a general class…
The approximation of smooth functions with a spectral basis typically leads to rapidly decaying coefficients where the rate of decay depends on the smoothness of the function and vice-versa. The optimal number of degrees of freedom in the…
Uncharged relativistic fluids in 3+1 dimensions have three independent thermodynamic transport coefficients at second order in the derivative expansion. Fluids with a single global $U(1)$ current have nine, out of which seven are parity…
In this review, we survey the current progress in computing transport properties in semimetals which harbour non-Fermi liquid phases. We first discuss the widely-used Kubo formalism, which can be applied to the effective theory describing…
First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…
In the context of $\mathcal{N}=4$ SYM, we compute the finite 't Hooft coupling $\lambda$ correction to the non-linear second-order hydrodynamic coefficient $\lambda_3$ from a Kubo formula based on fully retarded three-point functions using…
Kirkwood-Buff (KB) integrals are notoriously difficult to converge from a canonical simulation because they require estimating the grand-canonical radial distribution. The same essential difficulty is encountered when attempting to estimate…
Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
Interference experiments with independent condensates provide a powerful tool for analyzing correlation functions. Scaling of the average fringe contrast with the system size is determined by the two-point correlation function and can be…
The quantum dynamics of a two-level system coupled to an Ohmic spin- bath is studied by means of the perturbation approach based on a unitary transformation. A scattering function $\xi_k$ is introduced in the transformation to take into…
Quantifying the effects of finite temperature and density (FTD) on particle properties is essential for understanding phenomena within and beyond the Standard Model. In this work, we present a simplified framework for calculating particle…