Related papers: Ab initio atom-atom potentials using CamCASP: Many…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Quantum state preparation lies at the heart of quantum computation and quantum simulations, enabling the investigation of complex manybody systems across physics, chemistry, and data science. While existing methods such as Variational…
We present an attempt to build up a new two-body effective potential for hydrogen fluoride, fitted to theoretical and experimental data relevant not only to the gas and liquid phases, but also to the crystal. The model is simple enough to…
Ultracold dipolar atoms and molecules provide a flexible quantum simulation platform for studying strongly interacting many-body systems. Determining microscopic Hamiltonian parameters of the simulator is crucial for it to be useful. We…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
We present a work which is meant to inspire the few-body practitioners to venture into the study of new, more exotic, systems and to hadron physicists, working mostly on two-body problems, to move in the direction of studying related…
An accurate long-range {\em ab initio} potential energy surface has been calculated for the ground state ${}^2A'$ lithium trimer in the frozen diatom approximation using all electron RCCSD(T). The {\em ab initio} energies are corrected for…
While dissipation has traditionally been viewed as an obstacle to quantum coherence, it is increasingly recognized as a powerful computational resource. Dissipative protocols can prepare complex many-body quantum states by leveraging…
We discuss the preparation of many-body states of cold fermionic atoms in an optical lattice via controlled dissipative processes induced by coupling the system to a reservoir. Based on a mechanism combining Pauli blocking and phase locking…
Clusters of sizes ranging from two to five are studied by variational quantum Monte Carlo techniques. The clusters consist of Ar, Ne and hypothetical lighter (``$1 \over 2$-Ne") atoms. A general form of trial function is developed for which…
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…
We investigate microscopically the tunneling dynamics in spontaneous fission of atomic nuclei. To this end, we employ a schematic solvable model with a pairing-plus-quadrupole interaction. The spontaneous decay of a system is simulated by…
We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radial distribution functions of the liquid and the vibrational…
The use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy with orders of magnitude less computational cost.…
We analyze the effect of polydispersity in the arm number on the effective interactions, structural correlations and the phase behavior of star polymers in a good solvent. The effective interaction potential between two star polymers with…
Accurate and scalable universal interatomic potentials are key for understanding material properties at the atomic level, a task often hindered by the steep computational scaling. Although recent developments of machine learning potential…
Energy spectroscopy is a powerful tool with diverse applications across various disciplines. The advent of programmable digital quantum simulators opens new possibilities for conducting spectroscopy on various models using a single device.…
We show that current noisy quantum computers are ideal platforms for the simulation of quantum many-body dynamics in generic open systems. We demonstrate this using the IBM Quantum Computer as an experimental platform for confirming the…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
In order to perform automated calculations of defect and dopant properties in semiconductors and insulators, we developed a software package, Defect and Dopant ab-initio Simulation Package (DASP), which is composed of four modules for…