Related papers: A Physically Based Analytical Model to Predict Qua…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
The model-QED-operator approach [Phys. Rev. A 88, 012513 (2013)] to calculations of the radiative corrections to binding and transition energies in atomic systems is extended to the range of nuclear charges $110 \leqslant Z \leqslant 170$.…
Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…
We propose a geometry-specific, mode-selective quantization scheme in coupled field-emitter systems which makes it easy to include material and geometrical properties, intrinsic losses as well as the positions of an arbitrary number of…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…
We present a method to search low energy configurations of polar molecules in the complex potential energy surfaces associated with dense fluids. The search is done in the configurational space of the translational and rotational degrees of…
Within the framework of fractional quantum mechanics, an exact solution has been found for the energy spectrum of a quantum particle confined in a quantum well - a symmetric one-dimensional finite potential well. A simple graphical…
The contribution of nuclear quantum effects (NQEs) to the properties of various hydrogen-bound systems, including biomolecules, is increasingly recognized. Despite the development of many acceleration techniques, the computational overhead…
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…
In finite-volume-based flow simulations, absorbing layers are widely used to reduce pressure wave reflections at boundaries of the computational domain. A disadvantage of absorbing layers is that they contain case-dependent parameters; thus…
We extend the approach of [Smith et al. 2019] to derive analytical expressions for the eigenvalues and eigenmatrices of an isotropic membrane energy density function $\psi : \mathbb{R}^{3x2} \to \mathbb{R}$. Clamping the eigenvalue…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
We propose a method to construct a classical analog of an open quantum system, namely a single quantum particle confined in a potential well and immersed in a thermal bath. The classical analog is made out of a collection of identical wells…
In this paper we present a detailed analysis of the structural, electronic, and optical properties of an $m$-plane (In,Ga)N/GaN quantum well structure grown by metal organic vapor phase epitaxy. The sample has been structurally…
Using a first-principles classical many-body simulation of a Hall bar, we study the necessary conditions for the formation of the Hall potential: (i) Ohmic contacts with metallic reservoirs, (ii) electron-electron interactions, and (iii)…
Can classical systems be described analytically at all orders in their interaction strength? For periodic and approximately periodic systems, the answer is yes, as we show in this work. Our analytical approach, which we call the…
Crystal defects, traditionally viewed as detrimental, are now being explored for quantum technology applications. This study focuses on stacking faults in silicon and germanium, forming hexagonal inclusions within the cubic crystal and…
The usefulness of semi-analytical thermal models for predicting the connection between process, microstructure and properties in powder bed fusion has been well illustrated in recent years. Such an approach provides the promise of accuracy…