相关论文: Improving the Silicon Interactions of GFN-xTB
The common exact diagonalization-based techniques to solving tight-binding models suffer from O(N^2) and O(N^3) scaling with respect to model size in memory and CPU time, hindering their applications in large tight-binding models. On the…
Accurate prediction of drug-target binding affinity can accelerate drug discovery by prioritizing promising compounds before costly wet-lab screening. While deep learning has advanced this task, most models fuse ligand and protein…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
Connecting orbits are important invariant structures in the state space of nonlinear systems and various techniques are designed for their computation. However, a uniform analytic approximation of the whole orbit seems rare. Here, based on…
Over the past decade, a number of algorithms for full-field elastic strain estimation from neutron and X-ray measurements have been published. Many of the recently published algorithms rely on modelling the unknown strain field as a…
Thermally activated delayed fluorescence (TADF) emitters are essential for next-generation, high-efficiency organic light-emitting diodes (OLEDs), yet their rational design is hampered by the high computational cost of accurate…
To improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the inner iteration and using an improved…
Lithium ion batteries have been a central part of consumer electronics for decades. More recently, they have also become critical components in the quickly arising technological fields of electric mobility and intermittent renewable energy…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
We propose a Forward-Backward Truncated-Newton method (FBTN) for minimizing the sum of two convex functions, one of which smooth. Unlike other proximal Newton methods, our approach does not involve the employment of variable metrics, but is…
In this article we report the results of global structural optimization of the Si(114) surface, which is a stable high-index orientation of silicon. We use two independent procedures recently developed for the determination of surface…
Vertex functions are a crucial ingredient of several forefront many-body algorithms in condensed matter physics. However, the full treatment of their frequency and momentum dependence severely restricts numerical calculations. A significant…
Nanobundle network transistors (NBTs) have emerged as a viable, higher performance alternative to poly-silicon and organic transistors with possible applications in macroelectronic displays, chemical/biological sensors, and photovoltaics. A…
Splatting-based 3D reconstruction methods have gained popularity with the advent of 3D Gaussian Splatting, efficiently synthesizing high-quality novel views. These methods commonly resort to using exponential family functions, such as the…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
TBPLaS is an open-source software package for the accurate simulation of physical systems with arbitrary geometry and dimensionality utilizing the tight-binding (TB) theory. It has an intuitive object-oriented Python application interface…
The GN-model has been proposed as an approximate but sufficiently accurate tool for predicting uncompensated optical coherent transmission system performance, in realistic scenarios. For this specific use, the GN-model has enjoyed…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
The nucleation of graphene on Ni surface, as well as on the step, is studied using a tight binding method of SCC-DFTB. The result demonstrates that the fcc configuration has the lowest total energy and thus is the most stable one compared…