Related papers: Topological and AIM analyses beyond the Born-Oppen…

Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…

Shape/phase transitions in atomic nuclei have first been discovered in the framework of the Interacting Boson Approximation (IBA) model. Critical point symmetries appropriate for nuclei at the transition points have been introduced as…

We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…

We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics simulations of carbon steel and hydrogen.

Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…

The discovery of topological phases in condensed matter systems has changed the modern conception of phases of matter. The global nature of topological ordering makes these phases robust and hence promising for applications. However, the…

Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…

The static and dynamic properties of many-body quantum systems are often well described by collective excitations, known as quasiparticles. Engineered quantum systems offer the opportunity to study such emergent phenomena in a precisely…

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…

A numerical algorithm based on the probabilistic path integral approach for solving Schroedinger equation has been devised to treat molecular systems without Born-Oppenheimer approximation in the non relativistic limit at zero temperature…

Quantum computing promises to revolutionize various fields, yet the execution of quantum programs necessitates an effective compilation process. This involves strategically mapping quantum circuits onto the physical qubits of a quantum…

Verstraelen et al. (J. Chem. Theory Comput. 12 (2016) 3894-3912) recently introduced a new method for partitioning the electron density of a material into constituent atoms. Their approach falls within the class of atomic population…

Atom probe tomography (APT) helps elucidate the link between the nanoscale chemical variations and physical properties, but it has limited structural resolution. Field ion microscopy (FIM), a predecessor technique to APT, is capable of…

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…

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…

Quantum-logic techniques for state preparation, manipulation, and non-destructive interrogation are increasingly being adopted for experiments on single molecular ions confined in traps. The ability to control molecular ions on the quantum…

Quantum technologies exploit entanglement to revolutionize computing, measurements, and communications. This has stimulated the research in different areas of physics to engineer and manipulate fragile many-particle entangled states.…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…