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The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensive alternative to better established quantum-chemical…
We study experimentally turbulent thermal diffusion of small particles in inhomogeneous and anisotropic stably stratified turbulence produced by one oscillating grid in the air flow. The velocity fields have been measured using a Particle…
We provide a new formulation of Time-Dependent Density Functional Theory (TDDFT) based on the geometric structure of the set of states constrained to have a fixed density. Orbital-free TDDFT is formulated using a hydrodynamics equation…
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows unphysical artifacts in certain vibrational bands, known as…
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.…
A general method for numerical computation of the thermal density matrix of a single-particle quantum system is presented. The Schrodinger equation in imaginary time tau is solved numerically by the finite difference time domain (FDTD)…
The thermal discrete dipole approximation (T-DDA) is a numerical approach for modeling near-field radiative heat transfer in complex three-dimensional geometries. In this work, the convergence of the T-DDA is investigated by comparison…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Equations of motion are derived for the normal and the anomalous single-electron density matrices of a Fermi liquid using a time dependent finite temperature generalized coherent state (GCS) variational ansatz for the many-body density…
We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary…
Solving the time-dependent quantum many-body Schr\"odinger equation is a challenging task, especially for states at a finite temperature, where the environment affects the dynamics. Most existing approximating methods are designed to…
A variational approach based on Bogoliubov inequality for the free energy is employed in order to treat the quantum spin-$1$ anisotropic ferromagnetic Heisenberg model in the presence of a crystal field. Within the Bogoliubov scheme an…
The extended Falicov-Kimball model is analyzed exactly for finite temperatures ($T\geq0$) in the limit of large dimensions. Onsite and intersite density-density interactions $U$ and $V$ are included in the model. Using the dynamical mean…
In this paper, the cross section for the Compton scattering process at finite temperature is calculated. Temperature effects are introduced using the Thermofield Dynamics (TFD) formalism. It is a real-time finite temperature quantum field…
The central aim of the thesis is to examine how non-classical resources in finite-dimensional quantum systems can be identified, characterized, and protected for practical use in the presence of realistic noise. Using the discrete Wigner…
Cells and tissues are constantly exposed to various chemical and physical signals that intricately regulate various physiological and pathological processes. This study explores the integration of two biophysical methods, Traction Force…
The \emph{semiclassical Wigner treatment} of Brown and Heller [J. Chem. Phys. 75, 186 (1981)] is applied to triatomic direct photodissociations with the aim of accurately predicting final state distributions at relatively low computational…
We introduce a many-body topological invariant, called the topological disorder parameter (TDP), to characterize gapped quantum phases with global internal symmetry in (2+1)d. TDP is defined as the constant correction that appears in the…
Two dimensional materials such as graphene and transition metal dichalcogenides (TMDs) are promising for optical modulation, detection, and light emission since their material properties can be tuned on-demand via electrostatic doping. The…
Density matrices are powerful mathematical tools for the description of closed and open quantum systems. Recently, methods for the direct computation of density matrix elements in scalar quantum field theory were developed based on thermo…