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A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
The optical absorption of a many (continuum) polaron gas is derived in the framework of a variational approach at zero temperature and weak or intermediate electron-phonon coupling strength. We derive a compact formula for the optical…
Motivated by a recent prediction to engineer the dispersion relation of a waveguide constructed from atomic components [arXiv:2104.08121], we explore the possibility to create directional transport in an open, collective quantum system. The…
We propose a novel diagrammatic method for computing transport coefficients in relativistic quantum field theory. The self-consistent equation for summing the diagrams with pinch singularities has a form of a linearized kinetic equation as…
In this paper, we review and substantially develop the recently proposed "Microscopic Response Method", which has been devised to compute transport coefficients and especially associated temperature dependence in complex materials. The…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
The quantum theory of conductivity of semiconductor objects, to which the quantum wells, wires and dots concern, is constructed. Average values of current and charge densities, induced by a weak electromagnetic field, are calculated. It is…
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…
We develop a detailed theoretical investigation of the effect of Coulomb interaction on electron transport in arrays of chaotic quantum dots and diffusive metallic wires. Employing the real time path integral technique we formulate a new…
The conductance through a quantum point contact created by a sharp and hard metal tip on the graphite surface has features which to our knowledge have not been encountered so far in metal contacts or in nanowires. In this paper we first…
A novel theoretical reformulation of the conventional three-step photoemission model is presented by integrating the conceptual frameworks of constructor theory and quantum information theory. Each step of the photoemission process photon…
Experimental extraction of $\beta$-shape functions, C(W), is challenging. Comparing different experimental $\beta$-shapes to each other and to those predicted by theory in a consistent manner is difficult. This difficulty is compounded when…
We study the inverse conductivity problem of how to reconstruct an isotropic electrical conductivity distribution $\gamma$ in an object from static electrical measurements on the boundary of the object. We give an exact reconstruction…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
We present the foundations of a new approach to the Casimir effect based on classical ray optics. We show that a very useful approximation to the Casimir force between arbitrarily shaped smooth conductors can be obtained from knowledge of…
Using the techniques of optomechanics, a high-$Q$ mechanical oscillator may serve as a link between electromagnetic modes of vastly different frequencies. This approach has successfully been exploited for the frequency conversion of…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
Superconducting parametrons in the single-photon Kerr regime, also called KPOs, have been attracting increasing attention in terms of their applications to quantum annealing and universal quantum computation. It is of practical importance…