相关论文: Predicting Density of States via Multi-modal Trans…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

Far tails of the density of state (DOS) are calculated for the simple models of organic amorphous material, the model of dipolar glass and model of quadrupolar glass. It was found that in both models far tails are non-Gaussian. In the…

This paper constructs the mapping relation from density of states (DOS) to UV-vis spectra by using an ab initio perspective. Taking BiOIO3 semiconductor photocatalyst as an example, the experimental verification was also carried out. The…

A recently proposed convolution technique for the calculation of local density of states is described more thouroughly and new results of its application are presented. For separable systems the exposed method allows to construct the ldos…

We describe an efficient Monte Carlo algorithm using a random walk in energy space to obtain a very accurate estimate of the density of states for classical statistical models. The density of states is modified at each step when the energy…

Using benzene-diamine and benzene-dithiol molecular junctions as benchmarks, we investigate the widespread analysis of the quantum transport conductance $\mathcal{G}(\epsilon)$ in terms of the projected density of states (PDOS) onto…

Conceptualization, theory, method developments and implementations are always of great importance and an interesting task to explore a new dimension in science and technology, which is highly solicited for various functional-driven…

We introduce MoS (Mixture of States), a novel fusion paradigm for multimodal diffusion models that merges modalities using flexible, state-based interactions. The core of MoS is a learnable, token-wise router that creates denoising…

The results of calculations of the spatially-resolved density of states (DoS) in an S(F/N) bilayer are presented (S is a superconductor, F is a metallic ferromagnet, N is a normal metal) within quasiclassical theory in the dirty limit.…

We have theoretically predicted the density of states(DOS), the low temperature specific heat, and Brillouin scattering spectra of a large, free standing array of coupled nano-oscillators. We have found significant gaps in the DOS of 2D…

We investigate the vibrational density of states (vDOS) in harmonic approximation of a binary mixture of colloidal patchy particles with two and three patches for different relative compositions $x_2$. At low temperature, this system forms…

A completely new approach to the problem of energy distribution in statistical mechanics is developed that results in a general, combinatorial formula for the density of states. Relying on the approach the energy equipartition principle is…

Inelastic electron scattering by the adsorbate covered Pt(100) single crystal surface is studied by Disappearance Potential Spectroscopy and density of states (DOS) calculations. Two peculiar channels of elastic electron consumption are…

For classical discrete systems on periodic lattice under constant composition x, we derive explicit expression of any-order moments for configurational density of states (CDOS). The derived expression clarifies that any-order moments can…

We calculate the phonon density of states (DOS) for strongly amorphous materials with a short-ranged interatomic potential. Exponentially decaying and abruptly truncated interatomic potentials are examined. Thermally excited mean square…

Collective modes of doped two-dimensional crystalline materials, namely graphene, MoS$_2$ and phosphorene, both monolayer and bilayer structures, are explored using the density functional theory simulations together with the random phase…

Using an electrochemically gated transistor, we achieved controlled and reversible doping of poly(p-phenylene vinylene) in a large concentration range. Our data open a wide energy-window view on the density of states (DOS) and show, for the…

We propose a machine learning (ML) architecture to better capture the dependency of thermodynamic properties on the independent states. When predicting state-dependent thermodynamic properties, ML models need to account for both molecular…

A macroscopically constrained Wang-Landau Monte Carlo method was recently proposed to calculate the joint density of states (DOS) for systems with multiple order parameters. Here we demonstrate results for a nearest-neighbor Ising…

A real space diagrammatic method, which is an extension of the Berezinskii technique to problems with periodic boundary condition, is formulated to study the density of states (DOS) \rho(\epsilon,\phi) and its moments for a one-channel…