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Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…

The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…

Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…

This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…

Fluorescence molecular tomography (FMT) is a sensitive optical imaging technology widely used in biomedical research. However, the ill-posedness of the inverse problem poses a huge challenge to FMT reconstruction. Although end-to-end deep…

While standard computational protocols for density functional theory (DFT) have universal applicability, differences exist in code implementations. Specific applications require manual parameter optimization, whereas high-throughput…

Dynamical density functional theory (DDFT) is a powerful variational framework to study the nonequilibrium properties of colloids by only considering a time-dependent one-body number density. Despite the large number of recent successes,…

Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

This paper proposes DiffPF, a differentiable particle filter that leverages diffusion models for state estimation in dynamic systems. Unlike conventional differentiable particle filters, which require importance weighting and typically rely…

Music analysis applications demand algorithms that can provide both high time and frequency resolution while minimizing noise in an already-noisy signal. Real-time analysis additionally demands low latency and low computational…

Understanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This complex state of matter consists of a…

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…

Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…

Automatic Differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions.…

We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…

We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…

In many processes, the variations in underlying characteristics can be approximated by noisy multi-periodic patterns. If large-scale patterns are superimposed by a noise with long-range correlations, the detection of multi-periodic patterns…

The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the…