相关论文: On assessing the accuracy of defect free energy co…

Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…

Systems with many interacting stochastic constituents are fully characterized by their free energy. Computing this quantity is therefore the objective of various approaches, notably perturbative expansions, which are applied in problems…

Targeted free energy perturbation uses an invertible mapping to promote configuration space overlap and the convergence of free energy estimates. However, developing suitable mappings can be challenging. Wirnsberger et al. (2020)…

In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex density functionals, which includes the reduced Hartree-Fock…

A thermodynamic formalism describing the efficiency of information learning is proposed, which is applicable for stochastic thermodynamic systems with multiple internal degree of freedom. The learning rate, entropy production rate (EPR),…

We present data-driven simulations for gold nanostructures, and develop a model that links total energy to geometrical features of the particle, with the ultimate goal of deriving reliable edge energies of gold. Assuming that the total…

We present a posteriori error estimates for a recently developed atomistic/continuum coupling method, the Consistent Energy-Based QC Coupling method. The error estimate of the deformation gradient combines a residual estimate and an a…

Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…

Active nematics are influenced by alignment angle singularities called topological defects. The localization of these defects is of major interest for biological applications. The total distortion of alignment angles due to defects is…

Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…

In regression problems where there is no known true underlying model, conformal prediction methods enable prediction intervals to be constructed without any assumptions on the distribution of the underlying data, except that the training…

We compute the free energy of the planar monomer-dimer model. Unlike the classical planar dimer model, an exact solution is not known in this case. Even the computation of the low-density power series expansion requires heavy and nontrivial…

The free energy of the Random Energy Model at the transition point between ferromagnetic and spin glass phases is calculated. At this point, equivalent to the decoding error threshold in optimal codes, free energy has finite size…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…

In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposed the Truncated Conjugate Gradient (TCG) approach to compute the polarization energy and forces in polarizable molecular simulations. The method consists in…

We present a high-fidelity three dimensional computational framework for simulating the bulk mechanical behavior of granular aggregates composed of deformable brittle grains. Departing from classical discrete element methods (DEM), our…

We combine the ideas of atomistic/continuum energy blending and ghost force correction to obtain an energy-based atomistic/continuum coupling scheme which has, for a range of benchmark problems, the same convergence rates as optimal…

We propose a method to compute free-energy differences from nonadiabatic alchemical transformations using flow-based generative models. The method, nonadiabatic force matching, hinges on estimating the dissipation along an alchemical…

We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…