Related papers: Combined cluster and atomic displacement expansion…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
We consider the thermal behavior of a large number of matrix degrees of freedom in the planar limit. We work in $0+1$ dimensions, with $D$ matrices, and use $1/D$ as an expansion parameter. This can be thought of as a non-commutative…
Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…
We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginary time integration and is closely related to the thermal…
High-throughput ab-initio calculations, cluster expansion techniques and thermodynamic modeling have been synergistically combined to characterize the binodal and the spinodal decompositions features in the pseudo-binary lead chalcogenides…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate chemical properties of the used method, such as energy size extensivity and the…
Based on the self-energy-functional approach proposed recently [M. Potthoff, Eur. Phys. J. B 32, 429 (2003)], we present an extension of the cluster-perturbation theory to systems with spontaneously broken symmetry. Our method applies to…
We discuss the use of strong coupling expansions for Yang-Mills theory and QCD at finite temperature and density. In particular we consider the onset of temperature effects for the free energy and screening masses, derive the hadron…
We model the formation and evolution of galaxy clusters in the framework of an extended dark matter halo merger-tree algorithm that includes baryons and incorporates basic physical considerations. Our modified treatment is employed to…
Symmetry energy, temperature and density at the time of the intermediate mass fragment formation are determined in a self-consistent manner, using the experimentally reconstructed primary hot isotope yields and anti-symmetrized molecular…
Hadron properties are studied at hot medium using the quark sigma model. The quark sigma model is extended to include eighth-order of mesonic interactions based on some aspects of quantum chromodynamic (QCD) theory. The extended effective…
The ground state energy of ideal alpha-matter at T=0 is analyzed within the framework of variational theory of Bose quantum liquids. Calculations are done for three local alpha-alpha potentials with positive volume integrals and two-body…
We demonstrate that a numerical linked cluster expansion method is a powerful tool to calculate quantum dynamics. We calculate the dynamics of the magnetization and spin correlations in the two-dimensional transverse field Ising and XXZ…
We recently developed a generalization of the halo model in order to describe the spatial clustering properties of each mass component in the Universe, including hot gas and stars. In this work we discuss the complementarity of the model…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…