Related papers: A fast Variational Gaussian Wave-packet method: Si…
GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…
To study the temperature in a gas subjected to electromagnetic radiations, one may use the Radiative Transfer equations coupled with the Navier-Stokes equations. The problem has 7 dimensions; however with minimal simplifications it is…
We present a unified theory of the variational Monte Carlo (VMC) and determinant quantum Monte Carlo (DQMC) methods using a novel density matrix formulation of VMC. We introduce an efficient algorithm for VMC to compute correlation…
We explore the application of Monte Carlo transport methods to solving coupled radiation-hydrodynamics problems. We use a time-dependent, frequency-dependent, 3-dimensional radiation transport code, that is special relativistic and includes…
The atomic motion controls important features of materials, such as thermal transport, phase transitions, and vibrational spectra. However, the simulation of ionic dynamics is exceptionally challenging when quantum fluctuations are relevant…
Variational Monte Carlo (VMC) is a powerful and fast-growing method for optimizing and evolving parameterized many-body wave functions, especially with modern neural-network quantum states. In practice, however, the stochastic estimators…
The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly…
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…
This work builds upon previous efforts in online incremental learning, namely the Incremental Gaussian Mixture Network (IGMN). The IGMN is capable of learning from data streams in a single-pass by improving its model after analyzing each…
Nonstationary Gaussian process models can capture complex spatially varying dependence structures in spatial datasets. However, the large number of observations in modern datasets makes fitting such models computationally intractable with…
We examine the application of the Variational Monte Carlo (VMC) method to a cluster model for halo nuclei. Particular attention is paid to the error estimate in the presence of correlations in the underlying random walk. We analyse the…
The \emph{ab initio} path integral Monte Carlo (PIMC) approach is one of the most successful methods in quantum many-body theory. A particular strength of this method is its straightforward access to imaginary-time correlation functions…
We reformulate the projected imaginary-time evolution of Full Configuration Interaction Quantum Monte Carlo in terms of a Lagrangian minimization. This naturally leads to the admission of polynomial complex wavefunction parameterizations,…
The unified gas-kinetic wave-particle (UGKWP) method is proposed for the neutron transport equation, addressing the inherent multiscale nature of neutron propagation in both optically thin and thick regimes. UGKWP couples macroscopic…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
Waves in excitable media can be treated by a simple geometric theory. The propagation velocity is assumed known and evolution of wave fronts is determined by elementary physical principles (Fermat's principle, Huygens' principle). Based on…
We derive and validate a partition function for low-dimensional systems interacting with a heat bath, addressing the general issue of thermodynamic modeling of nanoscale systems. In contrast to bulk systems in the canonical (NVT) ensemble…
Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work we carry out non-perturbative Path Integral Monte Carlo (PIMC) simulations of N…
We introduce a scalable variational method for simulating the dynamics of interacting open quantum bosonic systems deep in the quantum regime. The method is based on a multi-dimensional Wigner phase-space representation and employs a…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…