相关论文: Enhancing the Accuracy of Density Functional Tight…
Quantum chemistry provides chemists with invaluable information, but the high computational cost limits the size and type of systems that can be studied. Machine learning (ML) has emerged as a means to dramatically lower cost while…
Deep learning has advanced efficient chemical process simulations on the surfaces, accelerating high-throughput materials screening and rational design in heterogeneous catalysis, energy storage and conversion, and gas separation. However,…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two…
In quantum simulation, many-body phenomena are probed in controllable quantum systems. Recently, simulation of Bose-Hubbard Hamiltonians using cold atoms revealed previously hidden local correlations. However, fermionic many-body Hubbard…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
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…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
Systems consisting of few interacting fermions are the building blocks of matter with atoms and nuclei being the most prominent examples. We have created an artificial few-body quantum system with complete control over the system's quantum…
Quantum many-body scarring (QMBS) -- a recently discovered form of weak ergodicity breaking in strongly-interacting quantum systems -- presents opportunities for mitigating thermalization-induced decoherence in quantum information…
We report the capability to simulate in a quantum mechanical tight-binding (TB) atomistic fashion NW devices featuring several hundred to millions of atoms and diameter up to 18 nm. Such simulations go far beyond what is typically…
Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…
Current system thermal-hydraulic codes have limited credibility in simulating real plant conditions, especially when the geometry and boundary conditions are extrapolated beyond the range of test facilities. This paper proposes a…
The problem of simulating the thermal behavior of quantum systems remains a central open challenge in quantum computing. Unlike well-established quantum algorithms for unitary dynamics, \emph{provably efficient} algorithms for preparing…
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…
The experimental realisation of large scale many-body systems has seen immense progress in recent years, rendering full tomography tools for state identification inefficient, especially for continuous systems. In order to work with these…
Quantum metrology is recognized for its capability to offer high-precision estimation by utilizing quantum resources, such as quantum entanglement. Here, we propose a generalized Tavis-Cummings model by introducing the $XY$ spin interaction…