Related papers: Linear-scaling electronic structure theory: Electr…
An exponential interaction is constructed so that one-dimensional atoms and chains of atoms mimic the general behavior of their three-dimensional counterparts. Relative to the more commonly used soft-Coulomb interaction, the exponential…
This paper presents two approaches: the virtual element method (VEM) and the stabilization-free virtual element method (SFVEM) for analyzing thermomechanical behavior in electronic packaging structures with geometric multi-scale features.…
We investigate finite temperature corrections to the Landauer formula due to electron-electron interaction within the quantum point contact. When the Fermi level is close to the barrier height, the interaction is strongly enhanced due to…
Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…
An advanced cooling scheme, incorporating entropy engineering, is vital for isolated artificial quantum systems designed to emulate the low-temperature physics of strongly correlated electron systems (SCESs). This study theoretically…
We show that coherent electron transport through zero-dimensional systems can be used to tailor the shape of the system's transmission function. This quantum-engineering approach can be used to enhance the performance of quantum dots or…
This work presents an efficient numerical method to evaluate the free energy density and associated thermodynamic quantities of (quasi) one-dimensional classical systems, by combining the transfer operator approach with a numerical…
Quantum oscillation phenomenon is an essential tool to understand the electronic structure of quantum matter. Here we report a systematic study of quantum oscillations in the electronic specific heat $C_{el}$ in natural graphite. We show…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
We discuss what kind of quantum channels can enable thermalization processes. We show that in order to determine a system's temperature, a thermometer needs to dynamically gain information about the system's local Hamiltonian and not just…
This study presents a finite element and virtual element (FE-VE) coupled method for thermomechanical analysis in electronic packaging structures. The approach partitions computational domains strategically, employing FEM for regular…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting…
The accurate determination of electronic temperatures in metallic nanostructures is essential for many technological applications, like plasmon-enhanced catalysis or lithographic nanofabrication procedures. In this Letter we demonstrate…
Thermal properties of quantum fields at finite temperature are crucial to understanding strongly interacting matter and recent development in quantum computing has provided an alternative and promising avenue of study. In this work, we…
A linear scale method for calculating electronic properties of large and complex systems is introduced within a local density approximation. The method is based on the Chebyshev polynomial expansion and the time-dependent method, which is…
We calculate the electron-ion temperature equilibration rate in a fully ionized, weakly to moderately coupled plasma, using an exact treatment of the Fermi-Dirac electrons. The temperature is sufficiently high so that the quantum-mechanical…
We introduce QERNEL, a foundational neural wavefunction that variationally solves families of parameterized many-electron Hamiltonians and captures their ground states throughout parameter space within a single model. QERNEL combines…
Learning the structure of the entanglement Hamiltonian (EH) is central to characterizing quantum many-body states in analog quantum simulation. We describe a protocol where spatial deformations of the many-body Hamiltonian, physically…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…