Related papers: Optimized Multichannel Quantum Defect Theory for c…
Diffusion Monte Carlo (DMC) is being recognized as a higher-accuracy, albeit more computationally expensive, alternative to Density Functional Theory (DFT) for energy predictions of catalytic systems. A major computational bottleneck in the…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We present a quantum-defect theory (QDT) for the $-1/r^4$ type of long-range potential, as a foundation for a systematic understanding of charge-neutral quantum systems such as ion-atom, ion-molecule, electron-atom, and positron-atom…
A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect…
Multichannel quantum defect theory is applied in the treatment of the dissociative recombination and vibrational excitation processes for the BeD$^+$ ion in the twenty four vibrational levels of its ground electronic state…
We consider a general problem of inelastic collision of particles interacting with power-law potentials. Using quantum defect theory we derive an analytical formula for the energy-dependent complex scattering length, valid for arbitrary…
The effective kinetic theory (EKT) of QCD provides a possible picture of various non-equilibrium processes in heavy- and light-ion collisions. While there have been substantial advances in simulating the EKT in simple systems with enhanced…
The coupled-channels density-matrix technique for nuclear reaction dynamics, which is based on the Liouville-von Neumann equation with Lindblad dissipative terms, is developed with the inclusion of full angular momentum couplings. It allows…
We present a multiscale quantum-defect theory based on the first analytic solution for a two-scale long range potential consisting of a Coulomb potential and a polarization potential. In its application to atomic structure, the theory…
We investigate the behaviour of single-channel theoretical models of cold and ultracold collisions that take account of inelastic and reactive processes using a single parameter to represent short-range loss. We present plots of the…
A novel quantum dynamical model based on the dissipative quantum dynamics of open quantum systems is presented. It allows the treatment of both deep-inelastic processes and quantum tunneling (fusion) within a fully quantum mechanical…
Scattering resonances due to the dipole-dipole interaction between ultracold molecules, induced by static or microwave fields, are studied theoretically. We develop a method for coupled-channel calculations that can efficiently impose many…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
In this lecture I give a brief review of low-dimensional few-body problems recently encountered in attempting a quantitative description of ultracold atoms and molecules confined in 2D and 1D optical lattices. Multi-channel nature of these…
Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of ab initio theory and/or to apply highly expensive…
The effects of point defects on the loss of either energies of ballistic electron beams or incident photons are studied by using a many-body theory in a multi-quantum-well system. This includes the defect-induced vertex correction to a bare…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
Coupled mode theory (CMT) is a powerful framework for decomposing interactions between electromagnetic waves and scattering bodies into resonances and their couplings with power-carrying channels. It has widespread use in few-resonance,…
Mixed quantum/classical theory (MQCT) for the treatment of rotationally inelastic transitions during collisions of two identical molecules, described either as indistinguishable or distinguishable partners, is reviewed. The treatment of two…
Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…