Related papers: Extracting molecular Hamiltonian structure from ti…

We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…

Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding…

A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…

We consider the homogenization for time-fractional diffusion equations in a periodic structure and we derive the homogenized time-fractional diffusion equation. Then we discuss the determination of the constant diffusion coefficient by…

We present a framework for learning Hamiltonian systems using data. This work is based on a lifting hypothesis, which posits that nonlinear Hamiltonian systems can be written as nonlinear systems with cubic Hamiltonians. By leveraging this,…

A new method of accessing information on the symmetry free energy from yields of fragments produced in Fermi-energy heavy-ion collisions is proposed. Furthermore, by means of quantum fluctuation analysis techniques, correlations between…

We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…

We study a non-interacting quantum particle, moving on a one-dimensional lattice, which is subjected to repetitive measurements. We investigate the consequence when such motion is interrupted and restarted from the same initial…

Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to interpolate band structures onto dense k-point grids, often…

Core-level X-ray photoelectron spectroscopy (XPS) is a useful measurement technique for investigating the electronic states of a strongly correlated electron system. Usually, to extract physical information of a target object from a…

A given set of data-points in some feature space may be associated with a Schrodinger equation whose potential is determined by the data. This is known to lead to good clustering solutions. Here we extend this approach into a full-fledged…

We investigate two methods to reconstruct Hamiltonians of quantum matter, using a quantum spin chain to test them. The first method uses correlation functions and the second method uses entanglement spectra. The two methods are not specific…

The accurate interpretation of experiments with matter at extreme densities and pressures is a notoriously difficult challenge. In a recent work [T.~Dornheim et al., Nature Comm. (in print), arXiv:2206.12805], we have introduced a formally…

In this proceeding we consider a translation invariant Nelson type model in two spatial dimensions modeling a scalar relativistic particle in interaction with a massive radiation field. As is well-known, the corresponding Hamiltonian can be…

We address the problem related to the extraction of the information in the simulation of complex dynamics quantum computation. Here we present an example where important information can be extracted efficiently by means of quantum…

We present a formalism for light optics starting with the Maxwell equations and casting them into an exact matrix form taking into account the spatial and temporal variations of the permittivity and permeability. This $8 \times 8$ matrix…

We present two developments which enhance the predictive power of empirical shell-model Hamiltonians for cases in which calibration data are sparse. A recent improvement in the ab initio derivation of effective Hamiltonians leads to a much…

This study explores three approaches to processing table data in scientific papers to enhance extractive question answering and develop a software tool for the systematic review process. The methods evaluated include: (1) Optical Character…

In this work, we consider simple systems that are influenced by Hamiltonians with time periodicity. Our analysis is mainly focussed on the density matrix approach and aims to solve the Liouville equation of motion from which one can extract…

We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, towards efficient quantum computing of molecular electronic structure calculations.…