Related papers: Analytic Computation of Vibrational Circular Dichr…
The mathematical model of a real flexible elastic system with distributed and discrete parameters is considered. It is a partial differential equation with non-classical boundary conditions. Complexity of the boundary conditions results in…
Acoustic helical dichroism (HD) arises from the interaction between vortex beams carrying orbital angular momentum (OAM) and chiral media, yet such chiral sound-matter interactions are typically weak. Here, we employ quasi-bound states in…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Aligning theoretical atomistic structural models of materials with available experimental data presents a significant challenge for disordered systems. The configurational space to navigate is vast, and faithful realizations require large…
Using a set of oscillator strengths and excited-state dipole moments of near full configuration interaction (FCI) quality determined for small compounds, we benchmark the performances of several single-reference wave function methods (CC2,…
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…
The simulation of transcritical flows remains challenging due to strong thermodynamic nonlinearities that induce spurious pressure oscillations in conventional schemes.While primitive-variable formulations offer improved robustness under…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
We present the computational methodology which for the first time allows rigorous twelve-dimensional (12D) quantum calculations of the coupled intramolecular and intermolecular vibrational states of hydrogen-bonded trimers of flexible…
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory…
This series of papers has two broader aims: 1) Construct a theory for multi-partite open quantum systems comprising several layers of structure with self-consistent back-actions. Develop the graded influence action formalism…
With the advancement of the idea of the HVDC grid, it becomes imperative to study the interaction of controller and identification of modes of oscillations. The paper presents the complete model of HVDC grid with detailed modeling of…
The ABCD method is one of the most widely used data-driven background estimation techniques in high energy physics. Cuts on two statistically-independent classifiers separate signal and background into four regions, so that background in…
Equations system constructors of hierarchical circuits play a central role in device modeling, nonlinear equations solving, and circuit design automation. However, existing constructors present limitations in applications to different…
Discrete dislocation dynamics (DDD) simulations offer valuable insights into the plastic deformation and work-hardening behavior of metals by explicitly modeling the evolution of dislocation lines under stress. However, the computational…
Accurate motion estimation in cardiac computed tomography (CT) imaging is critical for assessing cardiac function and surgical planning. Data-driven methods have become the standard approach for dense motion estimation, but they rely on…
An improved version of a recently developed stochastic cluster dynamics (SCD) method {[}Marian, J. and Bulatov, V. V., {\it J. Nucl. Mater.} \textbf{415} (2014) 84-95{]} is introduced as an alternative to rate theory (RT) methods for…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…