Related papers: Optimized Gaussian exponents for Goedecker-Teter-H…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…
The H-formulation, used abundantly for the simulation of high temperature superconductors, has shown to be a very versatile and easily implementable way of modeling electromagnetic phenomena involving superconducting materials. However, the…
Let $N$ and $p$ be primes such that $p$ divides the numerator of $\frac{N-1}{12}$. In this paper, we study the rank $g_p$ of the completion of the Hecke algebra acting on cuspidal modular forms of weight $2$ and level $\Gamma_0(N)$ at the…
Trotter product formulas constitute a cornerstone quantum Hamiltonian simulation technique. However, the efficient implementation of Hamiltonian evolution of nested commutators remains an under explored area. In this work, we construct…
We report the three main ingredients to calculate three- and four-electron integrals over Gaussian basis functions involving Gaussian geminal operators: fundamental integrals, upper bounds, and recurrence relations. In particular, we…
Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…
We study the numerical solution of the non-relativistic Schr\"{o}dinger equation for two-electron atoms in ground and excited S-states using pseudospectral (PS) methods of calculation. The calculation achieves convergence rates for the…
Contributions from high-order (non-perturbative triple and quadruple) cluster amplitudes to the dissociation energies, equilibrium distances, and vibrational constants for the ground states of van der Waals dimers Hg$_2$ and Cn$_2$ are…
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homo- and heterolevels involving possibly different RHF and…
Recent developments have seen the application of finite Gaussian basis sets to the $\alpha(Z\alpha)^{n\geq3}$ vacuum polarization. The energy shift for $s$ and $p$ electron states have been tabulated and their convergence investigated. In…
For a class of non-selfadjoint semiclassical pseudodifferential operators with double characteristics, we study bounds for resolvents and estimates for low lying eigenvalues. Specifically, assuming that the quadratic approximations of the…
We review recently developed two-step approach for description of electronic and magnetic properties of a new class of materials, the diluted magnetic semiconductors. In the first step we construct, on the basis of the state-of-the-art…
We study the Hartree-Fock model for pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudorelativistic operator \sqrt{(pc)^2+(mc^2)^2}-mc^2. We prove the existence of a Hartree-Fock…
In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional theory (DFT). We present a method using density functional…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
The main quasi-particle characteristics of the one-dimensional polaron are estimated within and beyond the most general Gaussian approximation at arbitrary electron-phonon coupling. We have derived explicitly the ground-state energy and the…
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…
We apply optimum experimental design (OED) to organic semiconductors modeled by the extended Gaussian disorder model (EGDM) which was developed by Pasveer et al. We present an extended Gummel method to decouple the corresponding system of…