Related papers: A method for accurate electron-atom resonances: Th…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
Coupled atomistic-continuum methods can describe large domains and model dynamic material behavior for a much lower computational cost than traditional atomistic techniques. However, these multiscale frameworks suffer from wave reflections…
The accuracy of the many-body perturbation theory GW formalism to calculate electron-phonon coupling matrix elements has been recently demonstrated in the case of a few important systems. However, the related computational costs are high…
Capacitive coupling wireless power transfer (CCWPT) is one of the pervasive methods to transfer power in the reactive near-field zone. In this paper, a flexible design methodology based on Binary Particle Swarm Optimization (BPSO) algorithm…
We describe a fast and accurate method for estimation of the cosmic microwave background (CMB) anisotropy angular power spectrum --- Monte Carlo Apodised Spherical Transform EstimatoR. Originally devised for use in the interpretation of the…
In this paper, we consider a pressure-velocity formulation of the heterogeneous wave equation and employ the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM) to solve this problem. The proposed method…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
The efficient transfer of quantum states into a long-lived storage unit such as solid-state spin ensembles is widely recognized as a critical challenge with significant implications for quantum communication, sensing and computing…
As an application of the Covariant Spectator Theory (CST) we calculate the spectrum of heavy-light and heavy-heavy mesons using covariant versions of a linear confining potential, a one- gluon exchange, and a constant interaction. The CST…
We establish a testbed system for the development of high-sensitivity Electron Spin Resonance (ESR) techniques for small samples at cryogenic temperatures. Our system consists of a Niobium Nitride thin-film planar superconducting…
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy $s$, $p$, $d$, and $f$-block elements significant in materials science and chemistry (Rb, Sr, Cs, Ba, In, Sb, Pb, Ru, Cd, La, Ce, and Eu).…
A framework is proposed for developing and evaluating algorithms for extracting multipath propagation components (MPCs) from measurements collected by channel sounders at millimeter-wave frequencies. Sounders equipped with an…
Size extensivity, defined as the correct scaling of energy with system size, is a desirable property for any many-body method. Traditional CI methods are not size extensive hence the error increases as the system gets larger. Coupled…
In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…
We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…
Coherent spin resonance methods, such as nuclear magnetic resonance and electron spin resonance spectroscopy, have led to spectrally highly sensitive, non-invasive quantum imaging techniques. Here, we propose a pump-probe spin resonance…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
R-matrix calculations on electron collisions with CO are reported whose aim is to identify any higher-lying resonances above the well-reported and lowest $^2\Pi$ resonance at about 1.6~eV. Extensive tests with respect to basis sets, target…
We present an extension of constrained-path auxiliary-field quantum Monte Carlo (CP-AFQMC) for the treatment of correlated electronic systems coupled to phonons. The algorithm follows the standard CP-AFQMC approach for description of the…