Related papers: Insight on Gaussian basis set truncation errors in…
The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…
Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare…
Bayesian model mixing (BMM) is a statistical technique that can combine constraints from different regions of an input space in a principled way. Here we extend our BMM framework for the equation of state (EOS) of strongly interacting…
Incremental full configuration interaction (iFCI) is polynomial-cost approach to the FCI limit of electronic structure. This article introduces the many-body basis set amelioration (MBBSA) method, which is designed to allow iFCI to be…
We revisit the method of using the photon-graviton conversion mechanism in the presence of the external magnetic field to probe small-scale primordial magnetic fields that may exist between the last scattering surface and present.…
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…
The General Spectral Modeling (GSM) code employs the quasi-static approximation, a standard, low-density methodology that assumes the ionization balance is separable from a determination of the excited-state populations that give rise to…
We study how well the Gaussian approximation is valid for computing the covariance matrices of the convergence power and bispectrum in weak gravitational lensing analyses. We focus on its impact on the cosmological parameter estimations by…
Based on the recent data in NUBASE2012, an improved empirical formula for evaluating the $\alpha$-decay half-lives is presented, in which the hindrance effect resulted from the change of the ground state spins and parities of parent and…
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…
The Planck experiment has measured the Cosmic Microwave Background (CMB) angular spectrum with unprecedented accuracy, and these results are likely to remain the state-of-the art for a decade or more. Since these measurements are going to…
We extend the rigorous adiabatic coupled-channel formalism to ultracold nonreactive atom-molecule collisions in the presence of an external magnetic field. The wavefunction of the collision complex is expanded in adiabatic basis states…
The lensing convergence field describing the weak lensing effect of the Cosmic Microwave Background (CMB) radiation is expected to be subject to mild deviations from Gaussianity. We perform a suite of full-sky lensing simulations using ray…
In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the eigenstates of the Khon Sham (KS) Hamiltonian may we be…
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
We consider the task of Gaussian mean testing, that is, of testing whether a high-dimensional vector perturbed by white noise has large magnitude, or is the zero vector. This question, originating from the signal processing community, has…
Atomic magnetometers are highly sensitive detectors of magnetic fields that monitor the evolution of the macroscopic magnetic moment of atomic vapors, and opening new applications in biological, physical, and chemical science. However, the…
A new electron focusing effect has been discovered in small single and coupled GaAs/AlGaAs rings. The focusing in the single ring is attributed solely to internal orbits. The focusing effect allows the ring to be used as a small mass…