Related papers: Time-dependent density functional theory with twis…
3D-0D coupled flow models are widely used across many application fields but remain challenging to solve. Implicit coupling introduces non-local terms, whereas explicit coupling results in only conditionally stable schemes. Furthermore,…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is…
Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from…
In this work the TFD formalism is explored in order to study a dissipative time-dependent thermal vacuum. This state is a consequence of a particular interaction between two theories, which can be interpreted as two conformal theories…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
In this work, two fast multipole boundary element formulations for the linear time-harmonic acoustic analysis of finite periodic structures are presented. Finite periodic structures consist of a bounded number of unit cell replications in…
In numerical studies of the dynamics of unbound quantum mechanical systems, absorbing boundary conditions are frequently applied. Although this certainly provides a useful tool in facilitating the description of the system, its applications…
We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density…
We develop a unified theory for continuous in time finite element discretisations of partial differential equations posed in evolving domains including the consideration of equations posed on evolving surfaces and bulk domains as well…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
The quantum structure of Spacetime at the Planck scale suggests the use, in defining interactions between fields, of the Quantum Wick product. The resulting theory is ultraviolet finite, but subject to an adiabatic cutoff in time which…
I introduce and discuss models of finite quark matter using the formalism of the Thomas-Fermi statistical model. Similar to bag models, a vacuum energy term is introduced to model long distance confinement, but the model produces bound…
In this work, we explore an unconventional class of problems in the study of (quantum) critical phenomena, termed ''deep boundary criticality''. Traditionally, critical systems are analyzed with two types of perturbations: those uniformly…
We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within Density Functional Theory (DFT), with particular emphasis on linear-scaling (LS)…
Elastic quantum bound-state reflection from a hard-wall boundary provides direct information regarding the structure and compressibility of quantum bound states. We discuss elastic quantum bound-state reflection and derive a general theory…
Boundary time crystals are a class of exotic dissipative quantum phases that spontaneously break continuous time-translation symmetry in the thermodynamic limit of open quantum systems. In finite-size systems, the long-time evolution of…
Embedded random matrix ensembles are generic models for describing statistical properties of finite isolated interacting quantum many-particle systems. For the simplest spinless systems, with say $m$ particles in $N$ single particle states…