相关论文: Comparison of Two Formulations for Computing Body …
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
We present an approach that extends the theory of targeted free energy perturbation (TFEP) to calculate free energy differences and free energy surfaces at an accurate quantum mechanical level of theory from a cheaper reference potential.…
To simulate the interaction of ocean waves with marine structures, coupling approaches between a potential flow model and a viscous model are investigated. The first model is a fully nonlinear potential flow (FNPF) model based on the…
High density neurostimulation systems are coming to market to help spinal cord injury patients by stimulating and recording neuromuscular function. However, the parameter space that these systems have to explore is exceedingly large, and…
Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local…
We present a general computational scheme based on molecular dynamics (m.d.) simulation for calculating the chemical potential of adsorbed molecules in thermal equilibrium on the surface of a material. The scheme is based on the calculation…
A many-body wave function is approximated by a product of two functions: the wave function $\phi$ depending on the particle coordinates and the function $\chi$ depending only on the value of interparticle interaction potential. For the…
A coherent state technique is used to generate an Interacting Boson Model (IBM) Hamiltonian energy surface that simulates a mean field energy surface. The method presented here has some significant advantages over previous work.…
FaCE is a self contained programme, with namelist input, that solves the three body Faddeev equations. It enables the inclusion of excitation of one of the three bodies, whilst the other two remain inert. It is particularly useful for…
Neuroimaging studies of psychiatric disorders often correlate imaging patterns with diagnostic labels or composite symptom scores, yielding diffuse associations that obscure underlying mechanisms. We instead seek to identify root-causal…
This study introduces a novel muscle activation analysis based on surface electromyography (sEMG) signals to assess the muscle's after-fatigue condition. Previous studies have mainly focused on the before-fatigue and fatigue conditions.…
The proposed method re-frames traditional inverse problems of electrocardiography into regression problems, constraining the solution space by decomposing signals with multidimensional Gaussian impulse basis functions. Impulse HSPs were…
In the present paper, a new three-scale asymptotic homogenization method is proposed to study the electrical behavior of the cardiac tissue structure with multiple heterogeneities at two different levels. The first level is associated with…
When generating in-silico clinical electrophysiological outputs, such as electrocardiograms (ECGs) and body surface potential maps (BSPMs), mathematical models have relied on single physics, i.e. of the cardiac electrophysiology (EP),…
Models of electrical excitation and recovery in the heart have become increasingly detailed, but have yet to be used routinely in the clinical setting to guide personalized intervention in patients. One of the main challenges is calibrating…
The quasiparticle electronic structure and optical excitation of anatase TiO$_2$ is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0$ method and the Bethe-Salpeter Equation (BSE). A modified…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
Functional Magnetic Resonance Imaging~(fMRI) is widely used to study activation in the human brain. In most cases, data are commonly used to construct activation maps corresponding to a given paradigm. Results can be very variable, hence…
The combination of the many-body Green's function $GW$ approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent density-functional theory (TD-DFT) for computing vertical…
The two most recently published potential energy surfaces (PESs) for the HeH$_2$ complex, the so-called MR (Muchnick and Russek) and BMP (Boothroyd, Martin, and Peterson) surfaces, are quantitatively evaluated and compared through the…