Related papers: Explicitly Correlated Gaussian Basis Approach to P…
We present a simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on…
A covariant formalism is used in order to examine the status of Maxwell equations and to unify the concept of balances, for all chemical engineering applications in relation with electrodynamics. The resulting formal structure serves as a…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
Electroactive polymers such as dielectric elastomers (DEs) have attracted significant attention in recent years. Computational techniques to solve the coupled electromechanical system of equations for this class of materials have…
Fluid dynamics plays a crucial role in various multiphysics applications, including energy systems, electronics cooling, and biomedical engineering. Developing models for complex coupled systems can be challenging and time-consuming. In…
This paper introduces a structural equation formulation that gives rise to a new family of quasi-periodic Gaussian processes, useful to process a broad class of natural and physiological signals. The proposed formulation simplifies…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
A new formulation is presented for a variational calculation of $N$-body systems on a correlated Gaussian basis with arbitrary angular momenta. The rotational motion of the system is described with a single spherical harmonic of the total…
The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…
In this article we present the exact representation of a fully correlated electronic wavefunction as the single-particle basis approaches completeness. It consists of a half-infinite chain of matrices of exponentially increasing size. The…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
We develop an innovative numerical technique to describe few-body systems. Correlated Gaussian basis functions are used to expand the channel functions in the hyperspherical representation. The method is proven to be robust and efficient…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
There are many ways to numerically represent of chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space (atomic orbitals), in momentum-space (plane waves), or in both components of…
Using gauge transformations on electron bond operators, we derive exact duality relations between various order parameters for correlated electron systems. Applying these transformations, we find two duality relations in the generalized…
This letter describes a method for obtaining an explicit expression for the electrostatic energy of a charged elliptical infinitely thin disc. The charge distribution is assumed to be polynomial. Such explicit values for this energy are…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
We present exact, explicit, convergent periodic-orbit expansions for individual energy levels of regular quantum graphs. One simple application is the energy levels of a particle in a piecewise constant potential. Since the classical ray…