Related papers: Deep Learning Accelerated First-Principles Quantum…
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…
This work describes a novel simulation approach that combines machine learning and device modelling simulations. The device simulations are based on the quantum mechanical non-equilibrium Greens function (NEGF) approach and the machine…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…
We introduce scalable machine learning models to accurately predict two key quantum transport properties, the transmission coefficient T(E) and average local density of states (Average-LDOS) in two-dimensional (2D) hexagonal materials with…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of…
Through the Non-Equilibrium Green's Function (NEGF) formalism, quantum-scale device simulation can be performed with the inclusion of electron-phonon scattering. However, the simulation of realistically sized devices under the NEGF…
The nonequilibrium Green's function (NEGF) formalism is a powerful tool to study the nonequilibrium dynamics of correlated lattice systems, but its applicability to realistic system sizes and long timescales is limited by unfavorable memory…
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of density functional theory (DFT) hinders the research on large…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the non-equilibrium Green's function (NEGF) formalism, seeking an alternative picture…
Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
Quantum-mechanics-based transport simulation is of importance for the design of ultra-short channel field-effect transistors (FETs) with its capability of understanding the physical mechanism, while facing the primary challenge of the high…
The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…
Non-equilibrium electronic quantum transport is crucial for the operation of existing and envisioned electronic, optoelectronic, and spintronic devices. The ultimate goal of encompassing atomistic to mesoscopic length scales in the same…