Related papers: Variational Monte Carlo Method for Electron-Phonon…
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical transcorrelated (TC) approaches, which…
We investigate an approximate sampling scheme that can significantly reduce the cost scaling of variational Monte Carlo when it is employed to predict the energy differences associated with local chemical changes. Inspired by side-chaining…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…
We develop a continuous-time quantum Monte Carlo method based on a strong-coupling expansion for Anderson impurity models with phonon-assisted hybridizations for arbitrary number of phonon modes. As a benchmark, we investigate the…
Variational quantum algorithms are poised to have significant impact on high-dimensional optimization, with applications in classical combinatorics, quantum chemistry, and condensed matter. Nevertheless, the optimization landscape of these…
We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest…
In this work, the effect of electron-phonon (e-ph) coupling on both electron and phonon transport of metals is investigated via first principles calculations. A Monte-Carlo (MC) approach for solving the coupled electron-phonon Boltzmann…
Variational methods are a common approach for computing properties of ground states but have not yet found analogous success in finite temperature calculations. In this work we develop a new variational finite temperature algorithm (VAFT)…
We develop an approximation-free Diagrammatic Monte Carlo technique to study fermionic particles interacting with each other simultaneously through both an attractive Coulomb potential and bosonic excitations of the underlying medium.…
We demonstrate a scaling method for non-Markovian Monte Carlo wave-function simulations used to study open quantum systems weakly coupled to their environments. We derive a scaling equation, from which the result for the expectation values…
We study the phase diagram of the Kondo-lattice model with nearest-neighbor hopping in the square lattice by means of the variational Monte Carlo technique. Specifically, we analyze a wide class of variational wave functions that allow…
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…
The Hamiltonian describing a system of strongly correlated electrons coupled to dispersionless phonons was solved numerically for a ring of 8 atoms using the density matrix renormalization group (DMRG) method. It was found that electron…
We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high pressure calibration based the equation of state of cubic boron nitride(c-BN). We…
Polaron and bipolaron formation in the Holstein-Hubbard model with harmonic confinement potential, relevant to quantum dot structures, is investigated in one to three dimensions by means of unbiased quantum Monte Carlo simulations. The…
We explore correlated electron states in harmonically confined few-electron quantum dots in an external magnetic field by the path-integral Monte Carlo method for a wide range of the field and the Coulomb interaction strength. Using the…
In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropriately screening the one- and two-electron integrals of the…
We revisit the accuracy of the variational Monte Carlo (VMC) method by taking an example of ground state properties for the one-dimensional Hubbard model. We start from the variational wave functions with the Gutzwiller and long-range…
Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…