Related papers: The Quantum Energy Density: Improved Efficiency fo…
Warm dense matter is one of the most active frontiers in plasma physics due to its relevance for dense astrophysical objects as well as for novel laboratory experiments in which matter is being strongly compressed e.g. by high-power lasers.…
The spectrum of eigenenergies of a quantum integrable system whose hamiltonian depends on a single parameter shows degeneracies (crossings) when the parameter varies. We derive a semiclassical expression for the density of crossings in the…
In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian…
There is widespread interest in calculating the energy spectrum of a Hamiltonian, for example to analyze optical spectra and energy deposition by ions in materials. In this study, we propose a quantum algorithm that samples the set of…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
The optimization of neural wave functions in variational Monte Carlo crucially relies on a robust convergence criterion. While the energy variance is theoretically a definitive measure, its practical application as a primary convergence…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
Models of disorder with a direction (constant imaginary vector-potential) are considered. These non-Hermitian models can appear as a result of computation for models of statistical physics using transfer matrix technique or describe…
An alternative Monte Carlo estimator for the one-body density rho(r) is presented. This estimator has a simple form and can be readily used in any type of Monte Carlo simulation. Comparisons with the usual regularization of the…
Understanding the mechanisms responsible for the equilibration of isolated quantum many-body systems is a long-standing open problem. In this work we obtain a statistical relationship between the equilibration properties of Hamiltonians and…
The internal energy of high-density hydrogen plasmas in the temperature range $T = 10,000 ... 50,000 K$ is calculated by two different analytical approximation schemes (method of effective ion-ion interaction potential - EIIP and Pad\'e…
By computing the local energy expectation values with respect to some local measurement basis we show that for any quantum system there are two fundamentally different contributions: changes in energy that do not alter the local von Neumann…
The magnetization of quantum dots is discussed in terms of a relatively simple but exactly solvable model Hamiltonian. The model predicts oscillations in spin polarization as a function of dot radius for a fixed electron density. These…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
We report results of fully non-perturbative, Path Integral Monte Carlo (PIMC) calculations for dilute neutron matter. The neutron-neutron interaction in the s channel is parameterized by the scattering length and the effective range. We…
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of…
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to…
Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated optically. New theoretical methods are needed…