Related papers: The Alchemical Integral Transform revisited

We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…

Phenomena of electromagnetically induced transparency (PEIT) may be interpreted by the Autler-Townes Splitting (ATS), where the coupled states are split by the coupling laser field, or by the quantum destructive interference (QDI), where…

Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…

Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…

We introduce a simple deformed quantization prescription that interpolates the classical and quantum sectors of Weinberg's nonlinear quantum theory. The result is a novel classical limit where $\hbar$ is kept fixed while a dimensionless…

We propose a new algebraic formalism for constructing complex non-Hermitian $\mathcal{PT}$-symmetric superpartners by extending a conventional shape-invariant superpotential into the complex domain. The resulting potential is an unbroken…

For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…

Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…

Performing alchemical transformations, in which one molecular system is nonphysically changed to another system, is a popular approach adopted in performing free energy calculations associated with various biophysical processes, such as…

We consider a generalisation of the p+ip pairing Hamiltonian with external interaction terms. These terms allow for the exchange of particles between the system and its environment. As a result the u(1) symmetry associated with conservation…

We present an analytical description of the Alchemical Transfer Method (ATM) for molecular binding using the Potential Distribution Theory (PDT) formalism. ATM models the binding free energy by mapping the bound and unbound states of the…

The LIT method has allowed ab initio calculations of electroweak cross sections in light nuclear systems. This review presents a description of the method from both a general and a more technical point of view, as well as a summary of the…

We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…

We derive stability conditions of Asymmetric Nuclear Matter ($ANM$) and discuss the relation to mechanical and chemical instabilities of general two-component systems. We show that the chemical instability may appear as an instability of…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

This paper proposes a new way to quantize classical mechanical systems. Here we use ALAG - programme to construct moduli space of half weighted Bohr - Sommerfeld lagrangian cycles of fixed volume which is our quantum phase space. "Dynamical…

Molecular dynamics simulations demand an unprecedented combination of accuracy and scalability to tackle grand challenges in catalysis and materials design. To bridge this gap, we present AlphaNet, a local-frame-based equivariant model that…

The capacity to integrate information is a prominent feature of biological and cognitive systems. Integrated Information Theory (IIT) provides a mathematical approach to quantify the level of integration in a system, yet its computational…

In this paper we formulate a general method for building completely integrable quantum systems. The method is based on the use of the so-called multi-parameter spectral equations, i.e. equations with several spectral parameters. We show…

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…