Related papers: Enhanced Twist-Averaging Technique for Magnetic Me…
We present a study of mono(benzene)TM and bis(benzene)TM systems, where TM={Mo,W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments. The orbitals…
We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…
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…
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…
Markov Chain Monte Carlo inference of target posterior distributions in machine learning is predominately conducted via Hamiltonian Monte Carlo and its variants. This is due to Hamiltonian Monte Carlo based samplers ability to suppress…
Computer simulations of structure formation in network forming materials (such as amorphous semiconductors, glasses, or fluids containing hydrogen bonds) are challenging. The problem is that large structural changes in the network topology…
The energy per particle of zero-temperature neutron matter is investigated, with particular emphasis on the role of the $\vec L\cdot\vec S$ interaction. An analysis of the importance of explicit spin--orbit correlations in the description…
Calculations of the binding energy of the transition metal oxide molecules TiO and MnO are presented, using a recently developed phaseless auxiliary field quantum Monte Carlo approach. This method maps the interacting many-body problem onto…
Spin-orbit torque manifested as an accumulated spin-polarized moment at nonmagnetic normal metal, and ferromagnet interfaces is a promising magnetization switching mechanism for spintronic devices. To fully exploit this in practice,…
In nuclear fusion and fission, fluctuation and dissipation arise due to the coupling of collective degrees of freedom with internal excitations. Close to the barrier, both quantum, statistical and non-Markovian effects are expected to be…
In this work, we test a recently developed method to enhance classical auxiliary-field quantum Monte Carlo (AFQMC) calculations with quantum computers against examples from chemistry and material science, representatives of classes of…
Electron-electron (e-e) interactions assume a cardinal role in solid-state physics. Quantifying the e-e scattering length is hence critical. In this paper we show that the mesoscopic phenomenon of transverse magnetic focusing (TMF) in…
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
We study the nearest-neighbor spin-ice model subjected to a magnetic field applied along the global [111] and [110] directions, focusing on the role of sample geometry in stabilizing topological phase transitions. While no Kasteleyn…
Spin-ordered states close to metal-insulator transitions are poorly understood theoretically and challenging to probe in experiments. Here, we propose that the quantum twisting microscope, which provides direct access to the energy-momentum…
Performing Monte Carlo simulations we study the temperature dependent self--organization of magnetic moments coupled to itinerant electrons in a finite--size one--dimensional nanostructure proximitized to a superconducting reservoir. At low…
Using fermionic representation of spin degrees of freedom within the Popov-Fedotov approach we develop an algorithm for Monte Carlo sampling of skeleton Feynman diagrams for Heisenberg type models. Our scheme works without modifications for…
We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…