Related papers: The Quest For Highly Accurate Excitation Energies:…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
Energy efficiency has emerged as a central challenge for modern high-performance computing (HPC) systems, where escalating computational demands and architectural complexity have led to significant energy footprints. This paper presents the…
In spite of missing dynamical correlations, the projected generator coordinate method (PGCM) was recently shown to be a suitable method to tackle the low-lying spectroscopy of complex nuclei. Still, describing absolute binding energies and…
A well-known approach to describe the dynamics of an open quantum system is to compute the master equation evolving the reduced density matrix of the system. This approach plays an important role in describing excitation transfer through…
Electronic excitations and ionisations produced by electron impact are key processes in the radiation-induced damage mechanisms in materials of biological relevance, underlying important medical and technological applications, including…
In this contribution, I review some of the latest advances in calculational techniques in theoretical particle physics. I focus, in particular, on their application to the calculation of highly non-trivial scattering processes, which are…
High-energy physics data analysis relies heavily on the comparison between experimental and simulated data as stressed lately by the Higgs search at LHC and the recent identification of a Higgs-like new boson. The first link in the full…
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
Although persistent excitation is often acknowledged as a sufficient condition to exponentially converge in the field of adaptive parameter estimation, it must be noted that in practical applications this may be unguaranteed. Recently, more…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged…
The scale of scientific High Performance Computing (HPC) and High Throughput Computing (HTC) has increased significantly in recent years, and is becoming sensitive to total energy use and cost. Energy-efficiency has thus become an important…
We describe the computer codes, developed at Vilnius University, for the calculation of electron-impact excitation cross sections, collision strengths, and excitation rates in the plane-wave Born approximation. These codes utilize the…
Energies for the lowest 56 levels, belonging to the 3s$^2$3p, 3s3p$^2$, 3p$^3$, 3s$^2$3d, 3s3p3d, 3s$^2$4$\ell$ and 3s$^2$5$\ell$ configurations of Si II, are calculated using the {\sc grasp} (General-purpose Relativistic Atomic Structure…
The computation of molecular excitation energies is essential for predicting photo-induced reactions of chemical and technological interest. While the classical computing resources needed for this task scale poorly, quantum algorithms…
The first excitation energy in the two-level pairing model is investigated in terms of the equilibrium and the small fluctuation around it. The basic idea is an extension of results presented in a previous paper by the present authors. In…