Related papers: Analytic Computation of Vibrational Circular Dichr…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
We present an implementation of equation-of-motion oscillator strengths for the multilevel CCSD (MLCCSD) model where CCS is used as the lower level method (CCS/CCSD). In this model, the double excitations of the cluster operator are…
Vibrational energy transfer of the amide I mode of N-methylacetamide (NMA) is studied theoretically using the vibrational configuration interaction method. A quartic force field of NMA is constructed at the B3LYP/6-31G+(d) level of theory…
The bit-rock interaction considerably affects the dynamics of a drill string. One critical condition is the stick-slip oscillations, where torsional vibrations are high; the bit angular speed varies from zero to about two times (or more)…
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows unphysical artifacts in certain vibrational bands, known as…
We present a perturbative method for ab initio calculations of rotational and rovibrational effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a curvilinear implementation of second order vibrational…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
In this paper, a generic extension of variational mode decomposition (VMD) algorithm for multivariate or multichannel data sets is presented. We first define a model for multivariate modulated oscillations that is based on the presence of a…
The presence of loss mechanisms governed by empirical time-scales affect the dynamics and spectra of systems in profound ways. However, incorporation of these effects and their interaction with the thermal dissipative environments…
Adaptive optimizers, such as Adam, have achieved remarkable success in deep learning. A key component of these optimizers is the so-called preconditioning matrix, providing enhanced gradient information and regulating the step size of each…
Circular dichroism and helical dichroism are intriguing chiroptical phenomena with broad applications in optical sensing and imaging. Here, we generalize one of the phenomena-helical dichroism-to acoustics. We show that a one-dimensional…
An efficient first principles approach to calculate X-ray magnetic circular dichroism (XMCD) and X-ray natural circular dichroism (XNCD) is developed and applied in the near edge region at the K-and L1-edges in solids. Computation of…
We introduce new adaptive artificial anti-diffusion (AAAD) methods for one- and two-dimensional hyperbolic systems of conservation laws. The key idea is to reduce the amount of numerical dissipation present in a given numerical method by…
Active Appearance Models (AAMs) are one of the most popular and well-established techniques for modeling deformable objects in computer vision. In this paper, we study the problem of fitting AAMs using Compositional Gradient Descent (CGD)…
Circular dichroism (CD) and other chiroptical responses are a key probe of both chirality and momentum-space geometry in solids, but first-principles calculations are still challenging in periodic systems with strong exciton effects. Here,…
We propose a highly efficient atomically-resolved mode of electron magnetic chiral dichroism. This method exploits the recently introduced orbital angular momentum spectrometer to analyze the inelastically scattered electrons allowing for…
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe…
The antisymmetrized geminal power (AGP) wave function has a long history and considerable conceptual appeal, but in many situations its accuracy is wanting. Here, we consider a form of configuration interaction (CI) based upon the AGP wave…