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The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…

Thin-film transistors (TFTs) represent a wide-spread tool to determine the charge-carrier mobility of materials. Mobilities and further transistor parameters like contact resistances are commonly extracted from the electrical…

Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…

Density functional theory (DFT) codes are commonly treated as a "black box" in high-throughput screening of materials, with users opting for the default values of the input parameters. Often, non-experts may not sufficiently consider the…

In this work, we demonstrate the correspondence between first principle calculations and experimental measurements of size effects on thermal transport in SiGe alloys. Transient thermal grating (TTG) is used to measure the effective thermal…

We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit . A reformulation of the recent work of T. Papenbrock [Phys. Rev. A, {\bf 72}, 041602(R) (2005)] in the language of…

The length dependence of the thermal conductivity over more than two decades is systematically studied for a range of materials, interatomic potentials and temperatures, by the atomistic approach-to-equilibrium molecular dynamics method…

We present a novel theoretical approach to simulate spin, time and angular-resolved photoelectron spectroscopy (ARPES) from first principles that is applicable to surfaces, thin films, few layer systems, and low-dimensional nanostructures.…

We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the…

At low to moderate collision energies where the parton formation time $\tau_F$ is not small compared to the nuclear crossing time, the finite nuclear thickness significantly affects the energy density $\epsilon(t)$ and net conserved-charge…

Real time, density matrix based, time dependent density functional theory proceeds through the propagation of the density matrix, as opposed to the Kohn-Sham orbitals. It is possible to reduce the computational workload by imposing spatial…

Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances of several single-reference wave function methods (CC2,…

Adiabatic approximations in time-dependent density functional theory (TDDFT) will in general yield unphysical time-dependent shifts in the resonance positions of a system driven far from its ground-state. This spurious time-dependence is…

Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…

This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…

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…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of…

Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t'). The popular adiabatic local-density…