Related papers: DiPolMol-Py: A Python package for calculations for…
Precision measurements with ultracold molecules require development of robust and sensitive techniques to produce and interrogate the molecules. With this goal, we theoretically analyze factors that affect frequency measurements between…
We investigate the process of circularly polarized high harmonic generation in molecules using a bicircular laser field. In this context, we show that molecules offer a very robust framework for the production of circularly polarized…
Fluorescent molecules emit light in a dipole radiation pattern that can be used to infer their orientation through defocused fluorescence microscopy. Proper measurement of the orientation requires mathematical modeling of the radiation…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
Particle-Mesh (PM) codes are still very useful tools for testing predictions of cosmological models in cases when extra high resolution is not very important. We release for public use a cosmological PM N-body code. We provide a complete…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…
We propose an approach to probe coherent spin-state dynamics of molecules using circularly polarized hard x-ray pulses. For the dynamically aligned nitric oxide molecules in a coherent superposition spin-orbit coupled electronic state that…
Synchrotron processes, the radiative processes associated with the interaction of energetic charged particles with magnetic field, are of interest in many areas in astronomy, from the interstellar medium to extreme environments near compact…
Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…
The determination of the energy spectra of small spin systems as for instance given by magnetic molecules is a demanding numerical problem. In this work we review numerical approaches to diagonalize the Heisenberg Hamiltonian that employ…
Metallic open cell foams have multiple applications in industry, e. g. as catalyst supports in chemical processes. Their regular or heterogeneous microscopic structure determines the macroscopic thermodynamic and chemical properties. We…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
An analogy between asymmetric rotor molecules and anisotropic cosmology can be used to calculate new centrifugal distortion terms in the effective potential of asymmetric rotor molecules which have no internal 3-fold symmetry. The torsional…
In this work, we propose new field-free estimators for static field-gradient polarizabilities in finite temperature PIMC simulation. Namely, dipole--quadrupole polarizability $A$, dipole--dipole--quadrupole polarizability $B$ and…
The Macaulay2 package Cremona performs some computations on rational and birational maps between irreducible projective varieties. For instance, it provides methods to compute degrees and projective degrees of rational maps without any…
The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic enumeration of finite differences scale poorly with system size and can rarely…
The software package DIALECT is introduced, which provides the capability of calculating excited-state properties and nonadiabatic dynamics of large molecular systems and can be applied to simulate energy and charge-transfer processes in…
We investigate theoretically the application of tailored incoherent far-infrared fields in combination with laser excitation of a single rovibrational transition for rotational cooling of translationally cold polar diatomic molecules. The…