相关论文: Enhancing the Accuracy of Density Functional Tight…
We analyze and present applications of a recently proposed empirical tight-binding scheme for investigating the effects of alloy disorder on various electronic and optical properties of semiconductor alloys, such as the band gap variation,…
Collective light-matter interactions have been used to control chemistry and energy transfer, yet accessible approaches that combine ab initio methodology with large many-body quantum optical systems are missing due to the fast increase in…
We present an exact ansatz for the eigenstate problem of mixed fermion-boson systems that can be implemented on quantum devices. Based on a generalization of the electronic contracted Schr\"odinger equation (CSE), our approach guides a…
The high temperature many-body density matrix is fundamental to path integral computation. The pair approximation, where the interaction part is written as a product of pair density matrices, is commonly used and is accurate to order tau…
We extend Expanded Wang-Landau (EWL) simulations beyond classical systems and develop the EWL method for systems modeled with a tight-binding Hamiltonian. We then apply the method to determine the partition function and thus all…
Experimental studies of synthetic quantum matter are necessarily restricted to approximate ground states prepared on finite-size quantum simulators. In general, this limits their reliability for strongly correlated systems, for instance, in…
Simulation-based inference (SBI) enables cosmological parameter estimation when closed-form likelihoods or models are unavailable. However, SBI relies on machine learning for neural compression and density estimation. This requires large…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
We propose a method based on deep reinforcement learning that efficiently prepares a quantum many-body pure state in thermal or prethermal equilibrium. The main physical intuition underlying the method is that the information on the…
Quantum simulators have made a remarkable progress towards exploring the dynamics of many-body systems, many of which offer a formidable challenge to both theoretical and numerical methods. While state-of-the-art quantum simulators are in…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Mathematical modeling of lithium-ion batteries (LiBs) is a central challenge in advanced battery management. This paper presents a new approach to integrate a physics-based model with machine learning to achieve high-precision modeling for…
The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
We develop a numerical framework, the Deep Tangent Bundle (DTB) method, that is suitable for computing solutions of evolutionary partial differential equations (PDEs) in high dimensions. The main idea is to use the tangent bundle of an…
The exactly solvable quantum many-particle model with harmonic one- and two-particle interaction terms is extended to include time-dependency. We show that when the external trap potential and finite-range interparticle interaction have a…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
Complete computation of turbulent combustion flow involves two separate steps: mapping reaction kinetics to low-dimensional manifolds and looking-up this approximate manifold during CFD run-time to estimate the thermo-chemical state…
The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…