Related papers: Analytic Computation of Vibrational Circular Dichr…
Accurately evaluating configurational integrals for dense solids remains a central and difficult challenge in the statistical mechanics of condensed systems. Here, we present a novel tensor network approach that reformulates the…
High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetylene, HCCCCH. The calculations were performed employing…
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC have been based on two approximations: i) fixing one- and…
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
We give a further study on chiral phase diagram in the improved soft-wall AdS/QCD model with $2+1$ flavors. The equations of motion for the octet pseudoscalar, vector and axial-vector mesons are derived to compute the octet meson spectra…
In this paper, we present C-ADAM, the first adaptive solver for compositional problems involving a non-linear functional nesting of expected values. We proof that C-ADAM converges to a stationary point in $\mathcal{O}(\delta^{-2.25})$ with…
This work primarily focuses on the study of three gradient reconstruction techniques applied to the calculation of viscous terms in a cell-centered, finite volume formulation for general unstructured grids. The work also addresses different…
The Mindlin plate equations with the consideration of thickness-shear deformation as an independent variable have been used for the analysis of vibrations of quartz crystal resonators of both rectangular and circular types. The Mindlin or…
Numerical simulation of viscoelastic flows is challenging because of the hyperbolic nature of viscoelastic constitutive equations. Despite their superior accuracy and efficiency, pseudo-spectral methods require the introduction of…
In circuit quantum acoustodynamics (cQAD), superconducting circuits are combined with acoustic resonators to create and control non-classical states of mechanical motion. Simulating these systems is challenging due to the extreme difference…
Artificially engineered twisted van der Waals (vdW) heterostructures have unlocked new pathways for exploring emergent quantum phenomena and strongly correlated electronic states. Many of these phenomena are highly sensitive to the twist…
We study the vibrational spectrum of the protonated water dimer, by means of a divide-and-conquer semiclassical initial value representation of the quantum propagator, as a first step in the study of larger protonated water clusters. We use…
We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and UV/Vis spectra of strongly correlated molecular systems…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
We explore the use of optimized operators, designed to interpolate only a single meson eigenstate, in three-point correlation functions with a vector-current insertion. These operators are constructed as linear combinations in a large basis…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…
We present a rigorous finite element method to calculate circular dichroism (CD) in various systems consisting of nanostructures and oriented chiral molecules with electric quadrupole transitions. The interaction between oriented molecule…
The adaptive variational quantum dynamics simulation (AVQDS) method performs real-time evolution of quantum states using automatically generated parameterized quantum circuits that often contain substantially fewer gates than Trotter…
Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum…