Related papers: Enhanced Twist-Averaging Technique for Magnetic Me…
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…
We develop a twist-angle transferable continuum model for twisted transition metal dichalcogenide (tTMD) homobilayers, using tMoTe2 and tWSe2 as examples. All model parameters are extracted from density functional theory (DFT) calculations…
In this letter, we apply the mixed-bond spin-1 Ising model to the study of the magnetic properties of Fe-Mn alloys in the $\alpha$ phase by employing the effective field theory (EFT). Here, we suggest a new approach to the ferromagnetic…
The two dimensional Spin-1 Blume-Capel ferromagnet is studied by Monte Carlo simulation with Metropolis algorithm. Starting from initial ordered spin configuration the reversal of magnetisation is investigated in presence of a magnetic…
A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407--414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been…
A simple way to sample a uniform triangulation of the sphere with a fixed number $n$ of vertices is a Monte-Carlo method: we start from an arbitrary triangulation and flip repeatedly a uniformly chosen edge. We give a lower bound in…
The recently developed auxiliary field diffusion Monte Carlo method is applied to compute the equation of state and the compressibility of neutron matter. By combining diffusion Monte Carlo for the spatial degrees of freedom and auxiliary…
The canonical one-band Hubbard model is studied using a computational method that mixes the Monte Carlo procedure with the mean field approximation. This technique allows us to incorporate thermal fluctuations and the development of…
Using a Monte Carlo (MC) method, we study an effective model for the Fe(II)Fe(III) bimetallic oxalates. Within a hybrid quantum-classical MC algorithm, the Heisenberg S=2 and $S'=5/2$ spins on the Fe(II) and Fe(III) sites are updated using…
We study of the ultrafast dynamics of the atomic angular momentum in ferrimagnets irradiated by laser pulses. My apply a quantum atomistic spin approach based on the Monte Carlo technique. Our model describes the coherent transfer of…
Using the Continuous Time Quantum Monte Carlo Loop algorithm, we calculate the temperature dependence of the uniform susceptibility, and the specific heat of a spin-1/2 chain with random antiferromagnetic and ferromagnetic couplings, down…
We present high-accuracy correlated calculations of small Si$_x$H$_y$ molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis…
We calculate the magnetic excitation spectrum in the stripe phase of high-T_c materials. The stripes are modeled as coupled spin-1/2 ladders and the spin dynamics is extracted using Quantum Monte Carlo (QMC) simulations, which can capture…
Quantum mechanics for many-body systems may be reduced to the evaluation of integrals in 3N dimensions using Monte-Carlo, providing the Quantum Monte Carlo ab initio methods. Here we limit ourselves to expectation values for trial…
An efficient method for computing thermodynamic equilibrium states at the micromagnetic length scale is introduced, using the Markov chain Monte Carlo method. Trial moves include not only rotations of vectors, but also a change in their…
We present results of magnetic torque calculations using the fully relativistic spin-polarized Korringa-Kohn-Rostoker approach applied to small Co and Fe clusters deposited on the Pt(111) surface. From the magnetic torque one can derive…
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…
We investigate the role of long-range Coulomb interactions in $M$-valley moir\'es using the self-consistent Hartree-Fock approximation. This platform was recently proposed [Nature 643, 376 (2025) and arXiv:2411.18828 (2024)] as a new class…
A key component of the phase diagram of many iron-based superconductors and electron-doped cuprates is believed to be a quantum critical point (QCP), delineating the onset of antiferromagnetic spin-density wave order in a…
An implementation of the Reverse Monte Carlo algorithm is presented for the study of amorphous tetrahedral semiconductors. By taking into account a number of constraints that describe the tetrahedral bonding geometry along with the radial…