Related papers: Variational Monte Carlo Method for Electron-Phonon…
The possibility to simulate the properties of many-body open quantum systems with a large number of degrees of freedom is the premise to the solution of several outstanding problems in quantum science and quantum information. The challenge…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
This paper presents a seamless algorithm for the application of the multilevel Monte Carlo (MLMC) method to the ensemble transform particle filter (ETPF). The algorithm uses a combination of optimal coupling transformations between coarse…
We apply the diagrammatic Monte Carlo approach to three-dimensional Fermi-polaron systems with mass-imbalance, where an impurity interacts resonantly with a noninteracting Fermi sea whose atoms have a different mass. This method allows to…
When combined with highly expressive ansatz functions such as neural quantum states, variational Monte Carlo (VMC) constitutes a versatile numerical approach to tackle the quantum many-body problem in and out of equilibrium. However, its…
We present a theoretical approach to determine the electronic properties of nanoscale systems exhibiting strong electron-electron and electron-phonon interactions and coupled to metallic electrodes. This approach is based on an…
The cross over from low to high carrier densities in a many-polaron system is studied in the framework of the one-dimensional spinless Holstein model, using unbiased numerical methods. Combining a novel quantum Monte Carlo approach and…
Including the effect of lattice anharmonicity on electron-phonon interactions has recently garnered attention due to its role as a necessary and significant component in explaining various phenomena, including superconductivity, optical…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
A two level sampling method is applied to variational Monte Carlo (VMC) that samples the one and two body parts of the wave function separately. The method is demonstrated on a single Li_2 molecule in free space and 32 H_2 molecules in a…
Variational Monte Carlo (VMC) methods are used to sample classically from distributions corresponding to quantum states which have an efficient classical description. VMC methods are based on performing a number of steps of a Markov chain…
Simulating strongly correlated fermionic systems remains a fundamental challenge in quantum physics, largely due to the sign problem in quantum Monte Carlo (QMC) methods. We present a neural network-based variational Monte Carlo (NN-VMC)…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
A new variational technique is developed to investigate the polaronic features of the Holstein Molecular Crystal Model. It is based on a linear superposition of Bloch states that describe large and small polaron wave functions. It is shown…
We provide theoretical convergence bounds for the variational Monte Carlo (VMC) method as applied to optimize neural network wave functions for the electronic structure problem. We study both the energy minimization phase and the supervised…
An efficient continuous-time path-integral Quantum Monte Carlo algorithm for the lattice polaron is presented. It is based on Feynman's integration of phonons and subsequent simulation of the resulting single-particle self-interacting…
The Dynamic Monte Carlo (DMC) method is an established molecular simulation technique for the analysis of the dynamics in colloidal suspensions. An excellent alternative to Brownian Dynamics or Molecular Dynamics simulation, DMC is…
We introduce a new type of Gutzwiller variational wavefunction for correlated electrons coupled to phonons, able to treat on equal footing electronic and lattice degrees of freedom. We benchmark the wavefunction in the infinite-$U$…
Computational codes based on the Diffusion Monte Carlo method can be used to determine the quantum state of two-electron systems confined by external potentials of various nature and geometry. In this work, we show how the application of…