Related papers: Microscopic Calculation of IBM Parameters by Poten…
We describe a method to compute thermodynamic quantities in the harmonic approximation for identical bosons and fermions in an external confining field. We use the canonical partition function where only energies and their degeneracies…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
Adiabatic nucleon-nucleon potentials are calculated in a six-quark nonrelativistic chiral constituent quark model where the Hamiltonian contains a linear confinement and a pseudoscalar meson (Goldstone boson) exchange interaction between…
The exploration of the non-perturbative regime of QCD, that is the low-energy portion of the hadron spectrum, requires the adoption of theoretical methods more frequently applied to other, more conventional, quantum many body systems, like…
Using a generalised Bohr Hamiltonian formalism together with the Gogny interaction to provide a microscopic input of the required mass parameters, we present the potential energy surface and the evolution of the first excited 2$^+$ state…
In this work we study an effective three-mode model describing interacting bosons. These bosons can be considered as exciton-polaritons in a semiconductor microcavity at the magic angle. This model exhibits quantum phase transition (QPT)…
Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…
It is exponentially hard to simulate quantum systems by classical algorithms, while quantum computer could in principle solve this problem polynomially. We demonstrate such an quantum-simulation algorithm on our NMR system to simulate an…
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
Enhanced sampling and free energy calculation algorithms of the Thermodynamic Integration family (such as the Adaptive Biasing Force method, ABF) are not based on the direct computation of a free energy surface, but rather of its gradient.…
The goal of the present work is to obtain accurate potential energy surfaces (PES) for high-dimensional molecular systems with a small number of ${\it ab}$ ${\it initio}$ calculations in a system-agnostic way. We use probabilistic modeling…
We investigate the role of energy, i.e. average photon number, as a resource in the computational complexity of bosonic systems. We show three sets of results: (1. Energy growth rates) There exist bosonic gate sets which increase energy…
An approach is proposed enabling to effectively describe the behaviour of a bosonic system. The approach uses the quantum group $GL_{p,q}(2)$ formalism. In effect, considering a bosonic Hamiltonian in terms of the $GL_{p,q}(2)$ generators,…
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…
Calculated energy levels from recent \emph{ab initio} studies of the electronic structure of SrCl$_{2}$:Yb$^{2+}$ and CsCaBr$_{3}$:Yb$^{2+}$ are fitted with a semi-empirical "crystal-field" Hamiltonian, which acts within the model space…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
\gamma-softness in atomic nuclei is investigated in the framework of energy density functionals. By mapping constrained microscopic energy surfaces for a set of representative non-axial medium-heavy and heavy nuclei to a Hamiltonian of the…
We propose to use the eigenfunctions of a one-electron model Hamiltonian to perform electron-nucleus mean field configuration interaction (EN-MFCI) calculations. The potential energy of our model Hamiltonian corresponds to the Coulomb…
Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…