Related papers: Winterface: An Interface from Wannier90 to Quantum…
An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
We introduce a new quantum transport formalism based on a map of a real 3-dimensional lead-conductor-lead system into an effective 1-dimensional system. The resulting effective 1D theory is an in principle exact formalism to calculate the…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
The computational efficiency of a state of the art ab initio quantum transport (QT) solver, capable of revealing the coupled electro-thermal properties of atomically-resolved nano-transistors, has been improved by up to two orders of…
While dephasing noise frequently presents obstacles for quantum devices, it can become an asset in the context of a Brownian-type quantum refrigerator. Here we demonstrate a novel quantum thermal machine that leverages noise-assisted…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
In this work, we investigate the transport phenomena in compound semiconductor material based buried channel Quantum Well MOSFET with a view to developing a simple and effective model for the device current. Device simulation has been…
Nonlinear quantum photonics serves as a cornerstone in photonic quantum technologies, such as universal quantum computing and quantum communications. The emergence of integrated photonics platform not only offers the advantage of…
Most quantum compilers assume programs are reversible unitary circuits. This fits closed-system algorithms, but not open-system simulation, where the natural program objects are quantum channels describing non-unitary dynamics. We present a…
The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…
This work presents a physics-informed neural network approach bridging deep-learning force field and electronic structure simulations, illustrated through twisted two-dimensional large-scale material systems. The deep potential molecular…
Quantum walks (QWs) are of interest as examples of uniquely quantum behavior and are applicable in a variety of quantum search and simulation models. Implementing QWs on quantum devices is useful from both points of view. We describe a…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Most of the FFT methods available for homogenization of the mechanical response use the strain/deformation gradient as unknown, imposing their compatibility using Green's functions or projection operators. This implies the allocation of…
The present work is a study of the unitarity problem for Quantum Mechanics at Planck Scale considered as Quantum Mechanics with Fundamental Length (QMFL).In the process QMFL is described as deformation of a well-known Quantum Mechanics…
This paper establishes new connections between many-body quantum systems, One-body Reduced Density Matrices Functional Theory (1RDMFT) and Optimal Transport (OT), by interpreting the problem of computing the ground-state energy of a finite…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
Thermal transport in low-dimensional semiconductors is crucial for advancing thermal management in nanoelectronics, quantum devices, and thermoelectric devices. Recent molecular dynamics (MD) studies have identified a nonmonotonic…
We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…