Related papers: The exchange-correlation dipole moment dispersion …
We introduce the multivariate decomposition finite element method (MDFEM) for solving elliptic PDEs with uniform random diffusion coefficients. We show that the MDFEM can be used to reduce the computational complexity of estimating the…
Deploying periodic inline chromatic dispersion compensation enables reducing the complexity of the digital back propagation (DBP) algorithm. However, compared with nondispersion-managed (NDM) links, dispersion-managed (DM) ones suffer a…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T)…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
We present developments in the calculation of reduced density matrices (RDMs) in the full configuration interaction quantum Monte Carlo (FCIQMC) method. An efficient scheme is described to allow storage of RDMs across distributed memory,…
Discrete diffusion models (DDMs) are a powerful class of generative models for categorical data, but they typically require many function evaluations for a single sample, making inference expensive. Existing acceleration methods either rely…
Discrete Cosine Transform (DCT) can be used instead of conventional Discrete Fourier Transform (DFT) for the Orthogonal Frequency Division Multiplexing (OFDM) construction, which offers many advantages. In this paper, the…
This work presents a highly optimized computational framework for the Discrete Dipole Approximation, a numerical method for calculating the optical properties associated with a target of arbitrary geometry that is widely used in…
Dynamic mode decomposition (DMD) is a powerful data-driven technique for construction of reduced-order models of complex dynamical systems. Multiple numerical tests have demonstrated the accuracy and efficiency of DMD, but mostly for…
We develop an efficient approach to evaluate range-separated exact exchange for grid or plane-wave based representations within the Generalized Kohn-Sham DFT (GKS-DFT) framework. The Coulomb kernel is fragmented in reciprocal space, and we…
We provide a preliminary comparison of the dispersion properties, specifically the time-amplification factor, the scaled group velocity and the error in the phase speed of four spatiotemporal discretization schemes utilized for solving the…
Standard density functional theory (DFT) routinely misclassifies the electronic ground state of correlated and structurally complex compounds, predicting metallic behaviour for materials that experiments report as semiconductors. Each such…
We propose using a Gaussian Mixture Model (GMM) as reverse transition operator (kernel) within the Denoising Diffusion Implicit Models (DDIM) framework, which is one of the most widely used approaches for accelerated sampling from…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
Integration against a probability distribution given its unnormalized density is a central task in Bayesian inference and other fields. We introduce new methods for approximating such expectations with a small set of weighted samples --…
We study kinks in the electronic dispersion of a generic strongly correlated system by dynamic mean-field theory (DMFT). The focus is on doped systems away from particle-hole symmetry where valence fluctuations matter potentially. Three…
The exchange of an axion-like particle between atomic electrons and the nucleus may induce electric dipole moments (EDMs) of atoms and molecules. This interaction is described by a parity- and time-reversal-invariance-violating potential…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…