Related papers: The Alchemical Integral Transform revisited
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…
We show that the energy of a perturbed system can be fully recovered from the unperturbed system's electron density. We derive an alchemical integral transform by parametrizing space in terms of transmutations, the chain rule and…
The statistical mechanical interpretation of algorithmic information theory (AIT, for short) was introduced and developed in our former work [K. Tadaki, Local Proceedings of CiE 2008, pp.425-434, 2008], where we introduced the notion of…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…
The statistical mechanical interpretation of algorithmic information theory (AIT, for short) was introduced and developed by our former works [K. Tadaki, Local Proceedings of CiE 2008, pp.425-434, 2008] and [K. Tadaki, Proceedings of…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
The paper introduces a simple quantum model to calculate in a general way allowed frequencies and energy levels of the anharmonic oscillator. The theoretical basis of the approach has been introduced in two early papers aimed to infer the…
In this thesis, we focus on the energetic analysis within autonomous quantum systems. To this aim, we propose a novel and general formalism for a dynamic description of the energy exchanges between interacting subsystems. From the Schmidt…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…
We propose a scheme to realize parity-time (PT) symmetry via electromagnetically induced transparency (EIT). The system we consider is an ensemble of cold four-level atoms with an EIT core. We show that the cross-phase modulation…
The Alchemical Transfer Method (ATM) for the calculation of standard binding free energies of non-covalent molecular complexes is presented. The method is based on a coordinate displacement perturbation of the ligand between the receptor…
Creating stable superposed states of matter is one of the most intriguing aspects of quantum physics, leading to a variety of counter-intuitive scenarios along with a possibility of restructuring the way we understand, process and…
We investigate the use of invariant polynomials in the construction of data-driven interatomic potentials for material systems. The "atomic body-ordered permutation-invariant polynomials" (aPIPs) comprise a systematic basis and are…
A variational calculation of the energy levels of a class of PT-invariant quantum mechanical models described by the non-Hermitian Hamiltonian H= p^2 - (ix)^N with N positive and x complex is presented. Excellent agreement is obtained for…
In this paper we endeavour to determine the energy levels of an atom by virtue of the modified Dirac equation. It has been found that the energy levels contain an extra term in the expression which accounts for the {\it zitterbewegung}…
Georeferenced compositional data are prominent in many scientific fields and in spatial statistics. This work addresses the problem of proposing models and methods to analyze and predict, through kriging, this type of data. To this purpose,…
Machine learning on quantum computers has attracted attention for its potential to deliver computational speedups in different tasks. However, deep variational quantum circuits require a large number of trainable parameters that grows with…
Atomic probe tomography (APT), based on the work of Erwin Mueller, is able to generate three-dimensional chemical maps in atomic resolution. The required instruments for APT have evolved over the last 20 years from an experimental to an…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…