相关论文: Hybrid atomic orbital basis from first principles:…

We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…

Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use…

We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…

Eigenvalue-type equations for Lowdin-Amos-Hall spin-paired (corresponding) orbitals are developed to provide an alternative to the standard spin-polarized Hartree-Fock or Kohn-Sham equations. Obtained equations are non-canonical…

Estimating the relative alignment between the frontier molecular orbitals that dominates the charge transport through single-molecule junctions represents a challenge for theory. This requires approaches beyond the widely employed framework…

We study the performance of permanent states (the bosonic counterpart of the Slater determinant state) as approximating functions for bosons, with the intention to develop variational methods based upon them. For a system of $N$ identical…

We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…

For a satellite with an irregular shape, which is the common shape among asteroids, the well-known spin-orbit resonance problem could be changed to a spin-orbit coupling problem since a decoupled model does not accurately capture the…

We propose and theoretically investigate a hybrid system composed of a crystal of trapped ions coupled to a cloud of ultracold fermions. The ions form a periodic lattice and induce a band structure in the atoms. This system combines the…

Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…

We establish new results and introduce new methods in the theory of measurable orbit equivalence, using bounded cohomology of group representations. Our rigidity statements hold for a wide (uncountable) class of groups arising from negative…

The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…

Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between…

The ultimate miniaturization of electronic devices will likely require local and coherent control of single electronic wavefunctions. Wavefunctions exist within both physical real space and an abstract state space with a simple geometric…

The demand for long and accurate gravitational waveforms is increasing as we prepare for the next generation of detectors and seek to improve current waveform models. However, numerical relativity waveforms, while highly accurate, are often…

We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…

A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…

From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…

We develop the foundations of an effective-one-body (EOB) model for eccentric binary coalescences that includes the conservative dynamics, radiation reaction, and gravitational waveform modes from the inspiral and the merger-ringdown…

We report the realization of a heteronuclear two-atom of $^{87}$Rb-$^{85}$Rb in the ground state of an optical tweezer (OT). Starting by trapping two different isotopic single atoms, a $^{87}$Rb and a $^{85}$Rb in two strongly focused and…