相关论文: An Effective-Medium Tight-Binding Model for Silico…

We present a model of a coupled bosonic atom-molecule system, using the recently developed c-field methods as the basis in our formalism. We derive expressions for the s-wave scattering length and binding energy within this formalism, and…

Ion-beam-plasma-interaction plays an important role in the field of Warm Dense Matter (WDM) and Inertial Confinement Fusion (ICF). A spherical theta pinch is proposed to act as a plasma target in various applications including a plasma…

The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup workflow, a bespoke force field, and the AToM-OpenMM software…

The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…

We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…

We present an efficient Monte-Carlo method for long-range interacting systems to calculate free energy as a function of an order parameter. In this method, a variant of the Wang-Landau method regarding the order parameter is combined with…

In this paper, we shall maximise the binding energy per nucleon function in the semi-empirical mass formula of the liquid drop model of the atomic nuclei to analytically prove that the mean binding energy per nucleon curve has local extrema…

The proposed method of the free energy calculation is based on the approximation of the energy distribution in the microcanonical ensemble by the Gaussian distribution. We hope that our approach will be effective for the systems with…

The molecular distributions obtained from canonical Monte Carlo simulations can be used to find an approximate interaction energy. This serves as the basis of a method for estimating the binding free energy for a ligand to a protein which…

We use an effective field model (transverse Ising model) to describe the dependence on the temperature of the energy gap of some two-dimensional $(2-D)$ superconducting systems. The order parameter of this model is put in a direct…

The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for light elements up to chlorine, but relatively…

We consider the correlation between the binding energies of the triton and the alpha-particle which is empirically observed in calculations employing different phenomenological nucleon-nucleon interactions. Using an effective quantum…

We study a microscopic Hamiltonian model describing an N-level quantum system S coupled to an infinitely extended thermal reservoir R. Initially, the system S is in an arbitrary state while the reservoir is in thermal equilibrium at…

Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for many purely organic ligands, drugs including transition metal…

Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…

The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…

Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…

The density of states and chemical potential as functions of temperature and filling degree of energy band were calculated. It was shown the peculiarity of concentration and temperature behavior of chemical potential is stipulated by Fermi…

A convenient model for estimating the total entropy ({\Sigma}Si) of atmospheric gases based on physical action is proposed. This realistic approach is fully consistent with statistical mechanics, but uses the properties of translational,…

A general approach to the design of accurate classical potentials for protein folding is described. It includes the introduction of a meaningful statistical measure of the differences between approximations of the same potential energy, the…