Related papers: Quantum Monte Carlo Compton profiles of solid and …
In this paper we carry out Quantum Monte Carlo simulations of a quantum particle in a one-dimensional random potential (plus a fixed harmonic potential) at a finite temperature. This is the simplest model of an interface in a disordered…
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…
We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in…
Quantum Monte Carlo (QMC) methods are powerful approaches for solving electronic structure problems. Although they often provide high-accuracy solutions, the precision of most QMC methods is ultimately limited by a trial wave function that…
Quantum Monte Carlo (QMC) is applied to obtain the fundamental (quasiparticle) electronic band gap, $\Delta_f$, of a semiconducting two-dimensional (2D) phosphorene whose optical and electronic properties fill the void between graphene and…
Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…
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…
In the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…
Quantum Monte Carlo (QMC) methods are the gold standard for studying equilibrium properties of quantum many-body systems -- their phase transitions, ground and thermal state properties. However, in many interesting situations QMC methods…
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 crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we…
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties…
The study of ultracold optically trapped atoms has opened new vistas in the physics of correlated quantum systems. Much attention has now turned to mixtures of bosonic and fermionic atoms. A central puzzle is the disagreement between the…
We present a cross-language C++/Python program for simulations of quantum mechanical systems with the use of Quantum Monte Carlo (QMC) methods. We describe a system for which to apply QMC, the algorithms of variational Monte Carlo and…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…
Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the…
Recent experimental discovery of several families of kagome-lattice materials has boosted the interest in electronic correlations on kagome lattice. As an initial step to understand the observed complex phenomena, it is helpful to know the…
The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm stochastically samples the N -body thermal density matrix and hence provides access to exact properties of many-particle quantum systems at arbitrary temperatures.…