相关论文: Kinetic Expression for Optimal Catalyst Electronic…
We review two analytical approaches in Dynamical Mean-Field Theory (DMFT) based on a perturbation theory expansion over the electron hopping to and from the self consistent environment. In the first approach the effective single impurity…
The Alchemical Transfer Method (ATM) for the calculation of standard binding free energies of non-covalent molecular complexes is presented. The method is based on a coordinate displacement perturbation of the ligand between the receptor…
Relative motion in a two-component, trapped atomic gas provides a sensitive probe of interactions. By studying the lowest frequency excitations of a two spin-state gas confined in a magnetic trap, we have explored the transition from the…
The paper studies the evolution of the thermomechanical and electric state of a thermoviscoelastic thermistor that is in frictional contact with a reactive foundation. The mechanical process is dynamic, while the electric process is…
A numerical model is built, simulating the principles of kinetic gas theory, to predict pressures of molecules in a spherical pressure vessel; the model tracks a single particle and multiplies the force on the spherical walls by a mole of…
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic…
A mechanism for relationship of solvent viscosity with reaction rate constant at enzyme action is suggested. It is based on fluctuations of electric field in enzyme active site produced by thermally equilibrium rocking (cranckshaft motion)…
We predict a mechanism of spontaneous stabilization of a uniaxial density wave in a two-dimensional metal with an isotropic Fermi surface in the presence of external magnetic field. The topological transformation of a closed Fermi surface…
The electronic band structure-controlled ultrafast demagnetization mechanism in Co2FexMn1-xSi Heusler alloy is underpinned by systematic variation of composition. We find the spin-flip scattering rate controlled by spin density of states at…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
An adaptive operation strategy for on-demand control of active direct methanol fuel cells (DMFCs) is proposed as an alternative method to enhance the voltage stability. A simplified semi-empirical model is firstly developed to describe I-V…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
Advances in light sources and time resolved spectroscopy have made it possible to excite specific atomic vibrations in solids and to observe the resulting changes in electronic properties but the mechanism by which phonon excitation causes…
We use Wegner's flow equation method to investigate the infinite-$U$ periodic Anderson model. We show that this method poses a new approach to the description of heavy fermion behaviour. Within this scheme we derive an effective Hamiltonian…
We investigate the dynamics of mechanical resonators subject to excitations comprising of an oscillating or harmonic part, whose amplitude decays exponentially in time. We call these complex frequency excitations and show that the resulting…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
A new mesoscale mechanical model, describing elastic interactions in carbon nanotubes (CNT) and other nanofilaments, is proposed. Functional form of the developed model is based on enhanced vector model (EVM) that describes basic types of…
The Z method is a popular atomistic simulation method for determining the melting temperature where a sequence of molecular dynamics runs are carried out to target the lowest system energy where the solid always melts. Homogeneous melting…
The newly discovered CaFe$_4$As$_3$ system displays low-temperature Fermi liquid behavior, with enhanced electron-electron correlations. At high temperatures, the magnetic susceptibility shows Curie-Weiss behavior, with a large…
The elastic response of an electron fluid at finite frequencies is defined by the electron viscosity $\eta(\omega)$. We determine $\eta(\omega)$ for graphene at the charge neutrality point in the collisionless regime, including the leading…