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Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
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…
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the…
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…
This article has been published as a chapter in "Chemical Reactivity Theory: A Density Functional View", ed. P. K. Chattaraj (CRC Press, New York, 2009), ch. 8, p. 105. In it, an overview of the relationship between time-dependent DFT and…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
The theory relevant to the study of matter in equilibrium with the radiation field is thermal quantum electrodynamics (TQED). We present a formulation of the theory, suitable for non relativistic fluids, based on a joint functional integral…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Quantized vortices carry the angular momentum in rotating superfluids, and are key to the phenomenon of quantum turbulence. Advances in ultra-cold atom technology enable quantum turbulence to be studied in regimes with both experimental and…
Accurate calculations of electrostatic potentials and treatment of substrate polarizability are critical for predicting the permeation of ions inside water-filled nanopores. The {\it ab initio} molecular dynamics method (AIMD), based on…
In this work we introduce an effective approach to quantize the electromagnetic response of plasmonic metallic nanostructures. Their shape is arbitrary and they feature a realistic description of the frequency-dependent metal dielectric…
As a physically motivated and computationally simple model for cold atomic and molecular collisions, the multichannel quantum defect theory (MQDT) with frame transformation (FT) formalism provides an analytical treatment of scattering…
Density Functional Theory (DFT) accurately predicts the quantum chemical properties of molecules, but scales as $O(N_{\text{electrons}}^3)$. Sch\"utt et al. (2019) successfully approximate DFT 1000x faster with Neural Networks (NN).…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
Applications of metallic metamaterials have generated significant interest in recent years. Electromagnetic behavior of metamaterials in the optical range is usually characterized by a local-linear response. In this article, we develop a…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…