Related papers: Linear-scaling electronic structure theory: Electr…
Recent numerical advances in the field of strongly correlated electron systems allow the calculation of the entanglement spectrum and entropies for interacting fermionic systems. An explicit determination of the entanglement (modular)…
A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to…
In this article, an efficient transient electricalthermal co-simulation method based on the finite element method (FEM) and the discontinuous Galerkin time-domain (DGTD) method is developed for electrical-thermal coupling analysis of…
We use a recently developed version of the configuration method for open shells to study electronic structure of erbium and fermium atoms. We calculate excitation energies of odd states connected to the even ground state by electric dipole…
This study investigates the thermal properties of the repulsive Fermi-Hubbard model with chemical potential using variational quantum algorithms, crucial in comprehending particle behaviour within lattices at high temperatures in condensed…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
We use a support vector regressor based on a projected quantum kernel method to predict the density structure of 1D fermionic systems of interest in quantum chemistry and quantum matter. The kernel is built on with the observables of a…
Using a time-resolved phonon absorption technique, we have measured the specific heat of a two-dimensional electron system in the fractional quantum Hall effect regime. For filling factors $\nu = 5/3, 4/3, 2/3, 3/5, 4/7, 2/5$ and 1/3 the…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…
Quantum statistical mechanics allows us to extract thermodynamic information from a microscopic description of a many-body system. A key step is the calculation of the density of states, from which the partition function and all…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
Characterizing quantum phases-of-matter at finite-temperature is essential for understanding complex materials and large-scale thermodynamic phenomena. Here, we develop algorithmic protocols for simulating quantum thermodynamics on quantum…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
The emergent behavior of quantum materials is governed by their electronic structure, which can be experimentally probed by photoemission spectroscopy techniques that generate a four-dimensional dataset of energy and momentum. However, the…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the \delta - and \epsilon - phases of elemental plutonium. The…
Linear response methods applied to electron systems often display a level of accuracy which is notable when viewed in terms of the strengths of perturbing interactions. Neglect of higher response terms is in fact justifiable in many cases…