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Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and require solving the…
By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
We present the equation of state of infinite neutron matter as obtained from highly-realistic Hamiltonians that include nucleon-nucleon and three-nucleon coordinate-space potentials. We benchmark three independent many-body methods:…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
We are interested in dynamics of quantum many-body systems under continuous observation, and its physical realizations involving cold atoms in lattices. In the present work we focus on continuous measurement of atomic currents in lattice…
Although the convergent close-coupling (CCC) method has achieved unprecedented success in obtaining accurate theoretical cross sections for electron-atom scattering, it generally fails to yield converged energy distributions for ionization.…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum…
The ability to accurately predict the finite temperature properties of realistic quantum solids is central to uncovering new phases and engineering materials with novel properties. Nonetheless, there remain comparatively few many-body…
Recently the general form of a translation-covariant quantum Boltzmann equation has been derived which describes the dynamics of a tracer particle in a quantum gas. We develop a stochastic wave function algorithm that enables full…
We study one-dimensional (1D) and two-dimensional (2D) Helium atoms using a new time-dependent quantum Monte Carlo (TDQMC) method. The TDQMC method employs random walkers, with a separate guiding wave attached to each walker. The ground…
A method to solve the Schr\"{o}dinger equation based on the use of constant particle-particle interaction potential surfaces is proposed. The many-body wave function is presented in configuration interaction form with coefficients -…
We introduce a non-linear differential flow equation for density matrices that provides a monotonic decrease of the free energy and reaches a fixed point at the Gibbs thermal state. We use this equation to build a variational approach for…
Hydrogen synthesis is a clean, sustainable alternative to fossil fuel \cite{gals}. It has come of age: prototyping various aspects of hydrogen power are hot topics. In 9 out of 10 reactions, a solid catalyst is used. Here hydrogen…
We study the behavior of shallow water waves over periodically-varying bathymetry, based on the first-order hyperbolic Saint-Venant equations. Although solutions of this system are known to generally exhibit wave breaking, numerical…
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and…
It is often computationally advantageous to model space as a discrete set of points forming a lattice grid. This technique is particularly useful for computationally difficult problems such as quantum many-body systems. For reasons of…
We compute the electrical conductivity for liquid hydrogen at high pressure using quantum Monte Carlo. The method uses Coupled Electron-Ion Monte Carlo to generate configurations of liquid hydrogen. For each configuration correlated…
The dynamics of fermionic many-body systems is investigated in the framework of Boltzmann-Langevin (BL) stochastic one-body approaches. Within the recently introduced BLOB model, we examine the interplay between mean-field effects and…