Related papers: Topological and AIM analyses beyond the Born-Oppen…
The independent atom model - pixel counting method (IAM-PCM) for the description of ion-molecule collisions is reviewed. The method was introduced (in 2016) to improve on the simple additivity rule according to which scattering cross…
In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born-Oppenheimer Nuclear-electronic orbital (NEO) methodology are…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
Topological states of matter are promising resources for composing fault-tolerant quantum computers, advancing beyond the limitations of current noisy intermediate-scale quantum devices. To enable this progress, a deep understanding of…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
In the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…
A Knill-Laflamme-Milburn (KLM) type quantum computation with bosonic neutral atoms or bosonic ions is suggested. Crucially, as opposite to other quantum computation schemes involving atoms (ions), no controlled interactions between atoms…
This paper presents a new method, based on the well-known method of moments (MoM), for the numerical electromagnetic analysis of scattering and radiation from metallic or dielectric structures, or both structure types in the same…
Topological data analysis offers a robust way to extract useful information from noisy, unstructured data by identifying its underlying structure. Recently, an efficient quantum algorithm was proposed [Lloyd, Garnerone, Zanardi, Nat.…
The machine learning potential (MLP) based molecular dynamics (MD) method was applied for constructing the pressure-temperature phase diagram in the barium titanate (BaTiO3) crystals. The nuclear quantum effects (NQEs) on the phase…
The recently developed theory of topological quantum chemistry (TQC) has built a close connection between band representations in momentum space and orbital characters in real space. It provides an effective way to diagnose topological…
A topological quantum field theory of non-abelian differential forms is investigated from the point of view of its possible applications to description of polynomial invariants of higher-dimensional two-component links. A path-integral…
The Bott index has become an indispensable tool to probe the topology of quantum matter, particularly in systems lacking translational symmetry. Constructed from a plaquette operator, it retains the phase information while discarding the…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
In a recent experiment [Trishin et al., Phys. Rev. Lett. 127, 236801 (2021)] a rich physics was observed for Fe atoms on MoS$_2$/Au(111), characterized by three different behaviors depending on the spectral density of the substrate…
Quantum shape-phase transitions in finite nuclei are considered in the framework of the interacting boson model. Critical-point Hamiltonians for first- and second-order transitions are identified by resolving them into intrinsic and…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
We investigate entanglement properties at quantum phase transitions of an integrable extended Hubbard model in the momentum space representation. Two elementary subsystems are recognized: the single mode of an electron, and the pair of…
The dynamics of a three-level atom in a cascade configuration with both transitions coupled to a single structured reservoir of quantized field modes is treated using Laplace transform methods applied to the coupled amplitude equations.…