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Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
The ground state energy of hydrogen molecular ion H2+ confined by a hard prolate spheroidal cavity is calculated. The case in which the nuclear positions are clamped at the foci is considered. Our calculations are based on using the…
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…
Bipolaron formation in a two-dimensional lattice with harmonic confinement, representing a simplified model for a quantum dot, is investigated by means of quantum Monte Carlo simulations. This method treats all interactions exactly and…
An extensive Quantum Monte Carlo calculation is performed for the two-leg Hubbard ladder model to clarify whether the singlet pairing correlation decays slowly, which is predicted from the weak-coupling theory but controversial from…
We perform extensive simulations of the two-dimensional cavity-coupled electron gas in a modulating potential as a minimal model for cavity quantum materials. These simulations are enabled by a newly developed quantum-electrodynamical (QED)…
Simulation studies are used to evaluate and compare the properties of statistical methods in controlled experimental settings. In most cases, performing a simulation study requires knowledge of the true value of the parameter, or estimand,…
Monte Carlo evaluation is used to calculate heavy-ion elastic scattering including the center-of-mass correction and the Coulomb interaction.Angular distributions are presented for a number of nuclear pairs over a wide energy range using…
Studies aimed at understanding the global properties of the hyperpolarizabilities have focused on identifying universal properties when the hyperpolarizabilities are at the fundamental limit. These studies have taken two complimentary…
Quantum Monte Carlo methods are used to study a quantum phase transition in a 1D Hubbard model with a staggered ionic potential (D). Using recently formulated methods, the electronic polarization and localization are determined directly…
We study QCD with (2+1)-HISQ fermions at nonzero temperature and nonzero imaginary baryon chemical potential. Monte Carlo simulations are performed using the MILC code along the line of constant physics with a light to strange mass ratio of…
Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path…
We report results of fully non-perturbative, Path Integral Monte Carlo (PIMC) calculations for dilute neutron matter. The neutron-neutron interaction in the s channel is parameterized by the scattering length and the effective range. We…
We propose a novel approach to intranuclear cascades which takes as input quantum MonteCarlo nuclear configurations and uses a semi-classical, impact-parameter based algorithm to modelthe propagation of protons and neutrons in the nuclear…
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo.…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Electronic structure of layered LiNiO2 has been controversial despite numerous theoretical and experimental reports regarding its nature. We investigate the charge densities, lithium intercalation potentials and Li diffusion barrier…
We construct an effective Hamiltonian via Monte Carlo from a given action. This Hamiltonian describes physics in the low energy regime. We test it by computing spectrum, wave functions and thermodynamical observables (average energy and…
The results of analytical approximations and extensive calculations based on a path integral Monte Carlo (PIMC) scheme are presented. A new (direct) PIMC method allows for a correct determination of thermodynamic properties such as energy…
Particle-in-cell/Monte Carlo technique is used to simulate low pressure electro-negative and electro-positive plasmas at a frequency of 10 MHz. The potential, electric field, electron and ion density, and currents flowing across the plasma…