Related papers: A Parallel Iterative Method for Computing Molecula…
High harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular orbital tomography and to probe the electronic dynamics with attosecond-{\AA}ngstr\"{o}m resolutions. Molecular orbital…
We apply periodic domain-based local pair natural orbital second-order M{\o}ller--Plesset perturbation theory (DLPNO-MP2) to probe the adsorption energy of CO on MgO(001), the consensus toy model system for surface adsorption. A number of…
The Dirichlet process (DP) is a fundamental mathematical tool for Bayesian nonparametric modeling, and is widely used in tasks such as density estimation, natural language processing, and time series modeling. Although MCMC inference…
We compare two recently developed strategies, implemented in open source software packages, for computing linear optical spectra in condensed phase environments in the presence of nonadiabatic effects. Both approaches rely on computing…
We devise a theory of x-ray absorption by symmetric-top molecules which are aligned by an intense optical laser. Initially, the density matrix of the system is composed of the electronic ground state of the molecules and a thermal ensemble…
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…
In this paper, we consider the problem of iterative detection and decoding (IDD) for multi-antenna systems using low-density parity-check (LDPC) codes. The proposed IDD system consists of a soft-input soft-output parallel interference (PIC)…
This paper proposes a novel parallel coding transmission strategy and an iterative detection and decoding receiver signal processing technique for orthogonal delay-Doppler division multiplexing (ODDM) modulation. Specifically, the proposed…
Approximation via sampling is a widespread technique whenever exact solutions are too expensive. In this paper, we present techniques for an efficient parallelization of adaptive (a. k. a. progressive) sampling algorithms on multi-threaded…
The matrix element method utilizes ab initio calculations of probability densities as powerful discriminants for processes of interest in experimental particle physics. The method has already been used successfully at previous and current…
The third-order response lies at the heart of simulating and interpreting nonlinear spectroscopies ranging from two dimensional infrared (2D-IR) to 2D electronic (2D-ES), and 2D sum frequency generation (2D-SFG). The extra time and…
Spectral methods are widely used in geometry processing of 3D models. They rely on the projection of the mesh geometry on the basis defined by the eigenvectors of the graph Laplacian operator, becoming computationally prohibitive as the…
Among the promising advantages of photonic computing over conventional computing architectures is the potential to increase computing efficiency through massive parallelism by using the many degrees of freedom provided by photonics. Here,…
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective…
A finite element method is presented to compute time harmonic microwave fields in three dimensional configurations. Nodal-based finite elements have been coupled with an absorbing boundary condition to solve open boundary problems. This…
In this paper, we present a novel reconstruction method for diffuse optical spectroscopic imaging with a commonly used tissue model of optical absorption and scattering. It is based on linearization and group sparsity, which allows…
Discrete variational methods have shown an excellent performance in numerical simulations of different mechanical systems. In this paper, we introduce an iterative method for discrete variational methods appropriate for boundary value…
We study parallel sampling from high-dimensional strongly log-concave distributions. Langevin-based samplers converge rapidly in continuous time, but their discretizations are typically sequential and often require polynomially many steps…