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This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition…
Transition Edge Sensors (TESs) are characterized by the intrinsic figure of merit to resolve both the energy and the statistical distribution of the incident photons. These properties lead TES devices to become the best single photon…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
Two microscopic models, UrQMD and QGSM, were employed to study the formation of locally equilibrated hot and dense nuclear matter in heavy-ion collisions at energies from 11.6 AGeV to 160 AGeV. Analysis was performed for the fixed central…
A gas of atoms some of which are in excited electronic state is under consideration. Since the lifetime of an excited state is to great extent larger than the time required for establishing the equilibrium over translational degrees of…
The zero-sound modes at finite temperature are investigated with the relativistic random phase approximation to signal the uncertainty of the equation of state (EOS) of asymmetric nuclear matter. It is observed that in typically selected…
In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…
We study vibrational statistics in current-carrying model molecular junctions using master equation approach. Especially, we concentrate on the validity of using an effective temperature $T_{\rm eff}$ to characterize the nonequilibrium…
Using many-body perturbation theory within the $G_0W_0$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules -- benzene, thiophene, and (1,4)…
Equation of state (EOS) for bcc tungsten at 300 K (or 3000 K) up to 1000 GPa (or 300 GPa) was predicted for the first time by solving the partition function via a direct integral approach (DIA) with ab initio calculations of the atoms'…
High precision data of the $\gamma p \to \pi^0 p$ reaction from its threshold up to $W=2$~GeV have been used in order to perform a single-energy partial wave analysis with minimal model dependence. Continuity in energy was achieved by…
We present and discuss a wide-range hydrogen equation of state model based on a consistent set of ab initio simulations including quantum protons and electrons. Both the process of constructing this model and its predictions are discussed…
The ground and excited state calculations at key geometries, such as the Frank-Condon (FC) and the conical intersection (CI) geometries, are essential for understanding photophysical properties. To compute these geometries on noisy…
The dispersion coefficient of the constant phase element (CPE) is typically treated as an empirical fitting parameter in the analysis of impedance spectroscopy data, with no clear physical meaning. Here we seek to establish a energy-based…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…
Energy modeling can enable energy-aware software development and assist the developer in meeting an application's energy budget. Although many energy models for embedded processors exist, most do not account for processor-specific…