相关论文: Ab initio atom-atom potentials using CamCASP: Many…

Open many-body quantum systems have attracted renewed interest in the context of quantum information science and quantum transport with biological clusters and ultracold atomic gases. The physical relevance in many-particle bosonic systems…

The validation, verification, and uncertainty quantification of computationally expensive theoretical models of quantum many-body systems require the construction of fast and accurate emulators. In this work, we develop emulators for…

Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…

Two-body dissipation usually gives rise to a complex interaction. Here, we study the effect of two-body dissipation on few-body physics, including the fundamental two-body effective scattering and the three-body Efimov physics. By employing…

In this work, we present a multiple-scale perturbation technique suitable for the study of open quantum systems, which is easy to implement and in few iterative steps allows us to find excellent approximate solutions. For any time-local…

We derive a general effective many-body theory for bosonic polar molecules in strong interaction regime, which cannot be correctly described by previous theories within the first Born approximation. The effective Hamiltonian has additional…

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water…

We describe a general simulation scheme for assessing the thermodynamic consequences of neglecting many-body effects in coarse-grained models of complex fluids. The method exploits the fact that the asymptote of a simple-to-measure…

Crystallization is a generic phenomenon in classical and quantum mechanics arising in a variety of physical systems. In this work we focus on a specific platform, ultracold dipolar bosons, which can be realized in experiments with dilute…

Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…

We construct a collision model description of the thermalization of a finite many-body system by using careful derivation of the corresponding Lindblad-type master equation in the weak coupling regime. Using the example of two level target…

Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions…

We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…

We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…

We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…

We discuss in detail properties of trapped atomic condensates with anisotropic dipole interactions. A practical procedure for constructing anisotropic low energy pseudo potentials is proposed and justified by the agreement with results of…

Many model potential energy surfaces (PESs) have been reported for water; however, none are strictly from "first principles". Here we report such a potential, based on a many-body representation at the CCSD(T) level of theory up to the…

Working in the framework of the ab-initio no-core shell model, we derive two-body effective interactions microscopically for specific harmonic-oscillator basis spaces from the realistic Argonne V8' nucleon-nucleon potential. However, our…

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…

Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…