Related papers: Path Integral Molecular Dynamics for Exact Quantum…
We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correlation functions and captures the anharmonicity of the…
A distribution of electromagnetic fields presents a statistical assembly of a particular type, which is at scale h a quantum statistical assembly itself and has also been instrumental to concretisation of the basic probability assumption of…
In these notes, we elucidate some subtle aspects of coherent-state path integrals, focusing on their application to the equilibrium thermodynamics of quantum many-particle systems. These subtleties emerge when evaluating path integrals in…
Most recently, path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of identical bosons and fermions by B. Hirshberg et al.. In this work, we demonstrate that PIMD can be developed to calculate…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
Approximation methods for calculating individual particle/ field motions in spacetime at the quantum level of accuracy (a key feature of the Bohm Picture of Quantum Mechanics (BP)), are studied. Modern textbook presentations of Quantum…
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…
Bose-Einstein condensates with balanced gain and loss in a double-well potential have been shown to exhibit PT-symmetric states. As proposed by Kreibich et al [Phys. Rev. A 87, 051601(R) (2013)], in the mean-field limit the dynamical…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of micro- and nano-protrusions made of pure…
We introduce a Path Integral Monte Carlo (PIMC) approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the calculation of momentum properties without…
Nuclear quantum effects (NQEs) play an essential role in many atomistic systems, yet their explicit inclusion in molecular simulations remains challenging. Path-integral molecular dynamics (PIMD) provides a rigorous framework for…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…
We introduce the coherent state mapping ring-polymer molecular dynamics (CS-RPMD), a new method that accurately describes electronic non-adiabatic dynamics with explicit nuclear quantization. This new approach is derived by using coherent…
Numerical computations have become a pillar of all modern quantitative sciences. Any computation involves modeling--even if often this step is not made explicit--and any model has to neglect details while still being physically accurate.…
The core of this thesis is the path-integral formulation of quantum field theory and its ability to describe strongly-coupled quantum many-body systems of finite size. Collective behaviors can be efficiently described in such systems…
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…
In the present work, we suggest an approach for describing dynamics of finite-dimensional quantum systems in terms of pseudostochastic maps acting on probability distributions, which are obtained via minimal informationally complete quantum…