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The uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation (LDA), one of the most successful approximations in DFT. In this work, we extend the concept of UEG by…
A central problem of materials science is to determine whether a hypothetical material is stable without being synthesized, which is mathematically equivalent to a global optimization problem on a highly non-linear and multi-modal potential…
We describe a mean field interacting particle system in any number of dimensions and in a generic external potential as an ideal gas with fractional exclusion statistics (FES). We define the FES quasiparticle energies, we calculate the FES…
We examine some excited state energies in the non-unitary integrable quantum field theory obtained from the perturbation of the minimal conformal field theory model $M_{3,5}$ by its operator $\phi_{2,1}$. Using the correspondence of this…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
Wigner crystals (WC) are electronic phases peculiar to low-density systems, particularly in the uniform electron gas. Since its introduction in the early twentieth century, this model has remained essential to many aspects of electronic…
Accurate prediction of adiabatic $0$-$0$ excited-state energies is crucial for modeling molecular photophysical processes. Here, we benchmark computational strategies for evaluating excited-state energies and singlet-triplet gaps obtained…
We consider a quantum many-body model describing a system of electrons interacting with themselves and hopping from one ion to another of a one dimensional lattice. We show that the ground state energy of such system, as a functional of the…
High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for the validity of a PES are comparisons with judiciously chosen…
Nonequilibrium self-assembly is the root of all emergent complexity, including life. In quantum materials emergent metastable states have become a very fashionable topic of research, but the study of resulting mesoscopic state dynamics is…
We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a…
The most intriguing properties of non-Hermitian systems are found near the exceptional points (EPs) at which the Hamiltonian matrix becomes defective. Due to the complex topological structure of the energy Riemann surfaces close to an EP…
We develop a model based on the fractional exclusion statistics (FES) applicable to non-homogeneous interacting particle systems. Here the species represent elementary volumes in an (s+1)-dimensional space, formed by the direct product…
We use local adiabatic evolution to experimentally create and determine the ground state spin ordering of a fully-connected Ising model with up to 14 spins. Local adiabatic evolution -- in which the system evolution rate is a function of…
The Free-Energy Principle (FEP) [1-3] has been adopted in a variety of ambitious proposals that aim to characterize all adaptive, sentient, and cognitive systems within a unifying framework. Judging by the amount of attention it has…
The minimum energy path (MEP) is the most probable transition path that connects two equilibrium states of a potential energy landscape. It has been widely used to study transition mechanisms as well as transition rates in the fields of…
We have studied the evolution of an excited electron bubble in superfluid 4He for several tens of picoseconds combining the dynamics of the liquid with an adiabatic evolution for the electron. The path followed by the excited bubble in its…
A precise study within variational approach of the basic properties of the three-particle spectrum and structure functions with Gaussian potential near the critical coupling constant of interaction where the Efimov effect takes place is…
We consider short range correlations in excited states of the finite XXZ and XXX Heisenberg spin chains. We conjecture that the known results for the factorized ground state correlations can be applied to the excited states too, if the…
We perform electronic structure calculations for a set of molecules with degenerate spin-dependent ground states ($^3$CH$_2$, $^2$CH$_3^{\bullet}$, $^3$O$_2$) going beyond the Born-Oppenheimer approximation and accounting for nuclear…