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Quantum computers open up new avenues for modelling the physical properties of materials and molecules. Density Functional Theory (DFT) is the gold standard classical algorithm for predicting these properties, but relies on approximations…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
The illustrative wave function for a quantum disentangled liquid (QDL) composed of light and heavy particles is examined within numerical simulations. Initial measurement on light particles gives rise to the volume law of the entanglement…
Recently quantum tomography has been proposed as a fundamental tool for prototyping a few qubit quantum device. It allows the complete reconstruction of the state produced from a given input into the device. From this reconstructed density…
A variety of compounds, for example doped paraelectrics and polar metals, exhibit both ferroelectricity and correlated electronic phenomena such as low-density superconductivity and anomalous transport. Characterizing such properties is…
We discuss the role of dynamical many-electron effects in the physics of iron and iron-rich solid alloys under applied pressure on the basis of recent ab initio studies employing the dynamical mean-field theory (DMFT). Electronic…
We study the classical and quantum mechanics of a free particle that collides elastically with the walls of a circular disk with the radius varying periodically in time. The quasi-energy spectral properties of the model are obtained from…
We present a density-functional theory (DFT) approach to the study of the phase diagram of the maximum density droplet (MDD) in two-dimensional quantum dots in a magnetic field. Within the lowest Landau level (LLL) approximation, analytical…
We study the geometric distribution of the relative entropy of a charged localised state in Quantum Field Theory. With respect to translations, the second derivative of the vacuum relative entropy is zero out of the charge localisation…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…
To test the quantum nature of gravity in a lab requires witnessing the entanglement between the two test masses (nano-crystals) solely due to the gravitational interaction kept at a distance in a spatial superposition. The protocol is known…
Surface force apparatus (SFA) and atomic force microscopy (AFM) can measure a force curve between a substrate and a probe in liquid. However, the force curve had not been transformed to the number density distribution of solvent molecules…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Quantum fluctuations of electromagnetic radiation pressure are discussed. We use an approach based on the quantum stress tensor to calculate the fluctuations in velocity and position of a mirror subjected to electromagnetic radiation. Our…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
A recently introduced analytical model for the nuclear density profile[1] is implemented in the Extended Thomas-Fermi (ETF) energy density functional. This allows to (i) shed a new light on the issue of the sign of surface symmetry energy…
By analyzing the many-body problem for non-relativistic electrons strongly coupled to photon modes of a microcavity I derive the exact momentum/force balance equation for cavity quantum electrodynamics. Implications of this equation for the…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…