Related papers: Molecular dynamics with time dependent quantum Mon…
A Monte Carlo method is presented to evaluate quantum states with many particles moving in the continuum. The scattering state is generated at each time by a Monte Carlo random sampling algorithm. The same calculation are repeated until the…
We present a numerical method to simulate the dynamics of continuous-variable quantum many-body systems. Our approach is based on custom neural-network many-body quantum states. We focus on dynamics of two-dimensional quantum rotors and…
The application of a classical approach to various quantum problems - the secular perturbation approach to quantization of a hydrogen atom in external fields and a helium atom, the adiabatic switching method for calculation of a…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
The goal of this presentation is to highlight various computational techniques used to study dynamics of quantum many-body systems. We examine the projection and variable phase methods being applied to multi-channel problems of scattering…
The complexity of many-body quantum wave functions is a central aspect of several fields of physics and chemistry where non-perturbative interactions are prominent. Artificial neural networks (ANNs) have proven to be a flexible tool to…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Recent developments in quantum gas microscopy open up the possibility of real-time observation of quantum many-body systems. To understand the dynamics of atoms under such circumstances, we formulate the dynamics under a real-time spatially…
In recent years, the combination of precise quantum Monte Carlo (QMC) methods with realistic nuclear interactions and consistent electroweak currents, in particular those constructed within effective field theories (EFTs), has lead to new…
The local conservation of a physical quantity whose distribution changes with time is mathematically described by the continuity equation. The corresponding time parameter, however, is defined with respect to an idealized classical clock.…
The problem of the low-energy highly-anharmonic quantum dynamics of isolated impurities in solids is addressed by using path-integral Monte Carlo simulations. Interstitial oxygen in silicon is studied as a prototypical example showing such…
On the base of a Feynman-Kac--type formula involving Poisson stochastic processes, recently a Monte Carlo algorithm has been introduced, which describes exactly the real- or imaginary-time evolution of many-body lattice quantum systems. We…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Quantum plasma physics is a rapidly evolving research field with a very inter-disciplinary scope of potential applications, ranging from nano-scale science in condensed matter to the vast scales of astrophysical objects. The theoretical…
We extend the Worldline Monte Carlo approach to computationally simulating the Feynman path integral of non-relativistic multi-particle quantum-mechanical systems. We show how to generate an arbitrary number of worldlines distributed…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
We use a variational Monte Carlo algorithm to solve the electronic structure of two-dimensional semiconductor quantum dots in external magnetic field. We present accurate many-body wave functions for the system in various magnetic field…
Molecular magnets have received significant attention because of their potential applications in quantum information and quantum computing. A delicate balance of electron correlation, spin-orbit coupling (SOC), ligand field splitting, and…
We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…