Related papers: First-principles lattice-gas Hamiltonian revisited…
Using a first-principles parameterized lattice-gas Hamiltonian we study the adsorbate ordering behavior at atomic steps of a Pd(100) surface exposed to an oxygen environment. We identify a wide range of gas-phase conditions comprising near…
We study microcanonical lattice gas models with long range interactions, including power law interactions. We rigorously obtain a variational principle for the entropy. In a one dimensional example, we find a first order phase transition by…
We consider a 1D lattice gas model in which the atoms interact via an infinite number of cluster interactions within contiguous atomic chains plus the next nearest neighbor pairwise interaction. All interactions are of arbitrary strength.…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
A relativistic quantized particle model avoids difficulties through (1) a Hamiltonian undecomposable into H=H(0)+H(I), (2) a separation of the evolution parameter s from dynamics, (3) "leptons" and "hadrons" composed of "quarks," and (4)…
We propose an $\alpha$-separable graph Hamiltonian network ($\alpha$-SGHN) that reveals complex interaction patterns between particles in lattice systems. Utilizing trajectory data, $\alpha$-SGHN infers potential interactions without prior…
In this paper the local iterative Lie-Schwinger block-diagonalization method, introduced in [FP], [DFPR1], and [DFPR2] for quantum chains, is extended to higher-dimensional quantum lattice systems with Hamiltonians that can be written as…
Jahn-Teller (JT) systems with strong and intermediate vibronic coupling are described in terms of local JT active vibrational modes. In JT crystals, the elastic interaction of these modes at different JT centers plays a crucial role, for…
We revisit the associating lattice gas~(ALG) introduced by Henriques \textit{et al.} [PRE 71, 031504 (2005)] in its symmetric version. In this model, defined on the triangular lattice, interaction between molecules occupying…
Quantum and tensor network simulations have emerged as prominent sign-problem free approaches to lattice gauge theories. Unlike conventional Markov chain Monte Carlo methods, they are based on the Hamiltonian formulation. In this talk, we…
The superposition approximation and the Born-Green-Yvon (BGY) equation allows calculation of pair distributions in thermal equilibrium from pair potentials. A 2-d variant can be used to derive adatom pair distributions from arbitrary…
The equilibrium statistical mechanics of one-dimensional lattice gases with interactions of arbitrary range and shape between first-neighbor atoms is solved exactly on the basis of statistically interacting vacancy particles. Two sets of…
A simple lattice gas model in one dimension is constructed in which each site can be occupied by at most one particle of any one of $D$ species. Particles interact with a randomly drawn nearest neighbor interaction. This model is capable of…
In this paper we extend the local iterative Lie-Schwinger block-diagonalization method - introduced in [DFPR3] for quantum lattice systems with bounded interactions in arbitrary dimension- to systems with unbounded interactions, i.e.,…
A deep understanding of the intricate interactions between particles within a system is a key approach to revealing the essential characteristics of the system, whether it is an in-depth analysis of molecular properties in the field of…
We start from a low-energy effective field theory for interacting fermions on the lattice and expand in the hopping parameter to derive the nearest-neighbor interactions for a lattice gas model. In this model the renormalization of…
We study the phase diagram of two different Hamiltonians with competiting local, nearest-neighbour, and mean-field couplings. The first example corresponds to the HMF Hamiltonian with an additional short-range interaction. The second…
We present a complete theory of higher-order autonomous contact mechanics, which allows us to describe higher-order dynamical systems with dissipation. The essential tools for the theory are the extended higher-order tangent bundles, ${\rm…
Relativistic systems of particles interacting pairwise at a distance (interactions not mediated by fields) in flat spacetime are studied. It is assumed that the interactions propagate at the speed of light in vacuum and that all masses are…