Related papers: Optimized energy calculation in lattice systems wi…
Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…
The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation…
The calculation of the ground state and thermodynamics of mass-imbalanced Fermi systems is a challenging many-body problem. Even in one spatial dimension, analytic solutions are limited to special configurations and numerical progress with…
We present a history-dependent Monte Carlo scheme for the efficient calculation of the free-energy of quantum systems, inspired by the Wang-Landau sampling and metadynamics method. When embedded in a path integral formulation, it is of…
A fluctuating non-ideal fluid at its critical point is simulated with the Lattice Boltzmann method. It is demonstrated that the method, employing a Ginzburg-Landau free energy functional, correctly reproduces the static critical behavior…
The high temperature expansion (HTE) of the specific heat of a spin system fails at low temperatures, even if it is combined with a Pad\'e approximation. On the other hand we often have information about the low temperature asymptotics…
We consider the Potts model on a two-dimensional periodic rectangular lattice with general coupling constants $J_{ij}>0$, where $i,j\in\{1,2,3\}$ are the possible spin values (or colors). The resulting energy landscape is thus significantly…
We introduce a novel method within the shell model Monte Carlo approach to calculate the ground-state energy of a finite-size system with an odd number of particles by using the asymptotic behavior of the imaginary-time single-particle…
We present a systematic configuration-interaction shell model calculation on the structure of light tin isotopes with a new global optimized effective interaction. The starting point of the calculation is the realistic CD-Bonn…
Spin-squeezing in systems with single-particle control is a well-established resource of modern quantum technology. Applied in an optical lattice clock can reduce the statistical uncertainty of spectroscopic measurements. Here, we consider…
We present a mathematically rigorous method suitable for solving three-body bound state and scattering problems when the inter-particle interaction is of a hard-core nature. The proposed method is a variant of the Boundary Condition Model…
Interacting spin systems are of fundamental relevance in different areas of physics, as well as in quantum information science, and biology. These spin models represent the simplest, yet not fully understood, manifestation of quantum…
The entropy per particle in most Monte-Carlo simulations is size dependent due to correlated energy fluctuations. Guided by nanothermodynamics, we find a constraint for the Ising model that enhances the fluctuations and lowers the free…
We present an algebraic, nondiagrammatic derivation of finite-temperature second-order many-body perturbation theory [FT-MBPT(2)], using techniques and concepts accessible to theoretical chemical physicists. We give explicit expressions not…
Using a cluster-flipping Monte Carlo algorithm combined with a generalization of the histogram reweighting scheme of Ferrenberg and Swendsen, we have studied the equilibrium properties of the thermal random-field Ising model on a cubic…
Diffusion Monte Carlo is one of the most accurate scalable many-body methods for solid state systems. However, to date, spin-orbit interactions have not been incorporated into these calcualtions at a first-principles level; only having been…
We propose a system of nonlinear integral equations (NLIE), which gives the free energy of the osp(1|2s) integrable spin chain at finite temperatures. In contrast with usual thermodynamic Bethe ansatz equations, our new NLIE contain only a…
We consider energies on a periodic set ${\mathcal L}$ of ${\mathbb R}^d$ of the form $\sum_{i,j\in{\mathcal L}} a^\varepsilon_{ij}|u_i-u_j|$, defined on spin functions $u_i\in\{0,1\}$, and we suppose that the typical range of the…
Motivated by the recent progress in the effective string description of the interquark potential in lattice gauge theory, we study interfaces with periodic boundary conditions in the three-dimensional Ising model. Our Monte Carlo results…
Ising formulations are widely utilized to solve combinatorial optimization problems, and a variety of quantum or semiconductor-based hardware has recently been made available. In combinatorial optimization problems, the existence of local…