Related papers: Explicitly Correlated Gaussian Basis Approach to P…
Linear structural equation models are multivariate statistical models encoded by mixed graphs. In particular, the set of covariance matrices for distributions belonging to a linear structural equation model for a fixed mixed graph $G=(V,…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. \v{S}ulc and J. Van\'i\v{c}ek, Mol. Phys.…
This paper presents a multi-temporal formulation for simulating elastoplastic solids under cyclic loading. We leverage the proper generalized decomposition (PGD) to decompose the displacements into multiple time scales, separating the…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
Variational, nonrelativisitic energies have been calculated for the ground state ($^3P_g$) and the lowest quintuplet state ($^5S_u$) of the carbon atom, with wavefunctions expressed in the basis of symmetry-projected, explicitly correlated…
This paper addresses different aspects of "coupled" model descriptions in computational electromagnetics. This includes domain decomposition, multiscale problems, multiple or hybrid discrete field formulation and multi-physics problems.…
We propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the 3D unpolarized homogeneous electron gas. Our spin-resolved pair-correlation function is built up with a…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
Building on recent advances in reduced density matrix theory, we develop a geometric framework for describing strongly correlated lattice bosons. We first establish that translational symmetry, together with a fixed pair interaction,…
We present a consolidated gauge-sector account of the octonionic programme, starting from the trace-dynamics Lagrangian and ending with closed-form expressions for the strong and electromagnetic couplings, together with a brief review of…
Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus…
We describe an all-electron $G_0W_0$ implementation for periodic systems with $k$-point sampling implemented in a crystalline Gaussian basis. Our full-frequency $G_0W_0$ method relies on efficient Gaussian density fitting integrals and…
The proper generalized decomposition is applied to a static electrothermal model subject to uncertainties. A reduced model that circumvents the curse of dimensionality is obtained. The quadratic electrothermal coupling term is non-standard…
A general procedure based on shift operators is formulated to deal with anharmonic potentials. It is possible to extract the ground state energy analytically using our method provided certain consistency relations are satisfied. Analytic…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
A framework to systematically decouple high order elliptic equations into combination of Poisson-type and Stokes-type equations is developed. The key is to systematically construct the underling commutative diagrams involving the complexes…
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of the exact multiplicative Kohn-Sham (KS) potential…
We present a new kind of basis function for discretizing the Schr\"odinger equation in electronic structure calculations, called a gausslet, which has wavelet-like features but is composed of a sum of Gaussians. Gausslets are placed on a…