Related papers: 2-D Cluster Variation Method Free Energy: Fundamen…
The combination of Markov state modeling (MSM) and molecular dynamics (MD) simulations has been shown in recent years to be a valuable approach to unravel the slow processes of molecular systems with increasing complexity. While the…
The half filled Hubbard model is studied in the pair approximation of the Cluster Variation Method. The use of the $SO(4)$ symmetry of the model makes possible to give a complete analytical characterization of the ground state, by means of…
We propose an approach to approximately implement the variational coupled cluster (VCC) theory on quantum computers, which struggles with exponential scaling of computational costs on classical computers. To this end, we employ expanding…
Modern second order solvers for convex optimisation, such as interior point methods, rely on primal dual information and are difficult to warm start, limiting their applicability in real time control. We propose the PVM, a duality free…
Similar to many Machine Learning models, both accuracy and speed of the Cluster weighted models (CWMs) can be hampered by high-dimensional data, leading to previous works on a parsimonious technique to reduce the effect of "Curse of…
The phase diagram of the Blume--Capel model on a semi--infinite simple cubic lattice with a (100) free surface is studied in the pair approximation of the cluster variation method. Six main topologies are found, of which two are new, due to…
The dynamics of physical systems that require high-dimensional representation can often be captured in a few meaningful degrees of freedom called collective variables (CVs). However, identifying CVs is challenging and constitutes a…
Non-local, time-dependent convection models have been used to explain the location of double-mode pulsations in Cepheids in the HR diagram as well as the existence and location of the red edge of the instability strip. These properties are…
We discuss a coupled-cluster formalism for carrying out imaginary-time evolution from an arbitrary reference, and study the properties of the resulting evolution trajectories. The evolution converges to a solution of the standard…
We propose a clustering-based approach for identifying coherent flow structures in continuous dynamical systems. We first treat a particle trajectory over a finite time interval as a high-dimensional data point and then cluster these data…
Central finite difference schemes have long been avoided in the context of two-phase flows for the advection of the phase indicator function due to numerical overshoots and undershoots associated with their dispersion errors. We will show…
The virtual element method (VEM) allows discretization of the problem domain with polygons in 2D. The polygons can have an arbitrary number of sides and can be concave or convex. These features, among others, are attractive for meshing…
We study subsystem entropy in 2d CFTs, for subsystems constituting a finite fraction of the full system. We focus on the extensive contribution, which scales linearly with the subsystem size in the thermodynamic limit. We employ the…
In recent years, spectral clustering has become a standard method for data analysis used in a broad range of applications. In this paper we propose a new class of algorithms for multiway spectral clustering based on optimization of a…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
We present the theory and implementation of a core-valence separated similarity transformed EOM-CCSD (STEOM-CCSD) method for K-edge core excitation spectra. The method can select an appropriate active space using CIS natural orbitals and…
An appropriate iterative scheme for the minimization of the energy, based on the variational Monte Carlo (VMC) technique, is introduced and compared with existing stochastic schemes. We test the various methods for the 1D Heisenberg ring…
We introduce a robust optimization method for flip-free distortion energies used, for example, in parametrization, deformation, and volume correspondence. This method can minimize a variety of distortion energies, such as the symmetric…
This paper presents the Virtual Element Method (VEM) for the modeling of crack propagation in 2D within the context of linear elastic fracture mechanics (LEFM). By exploiting the advantage of mesh flexibility in the VEM, we establish an…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…