Related papers: Factorized electron-nuclear dynamics with effectiv…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical…
We present the first installment of the quantum computing (QC) formulation of the electron nuclear dynamics (END) method within the variational quantum simulator (VQS) scheme: END/QC/VQS. END is a time-dependent, variational, on-the-flight,…
We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs),…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
We report a new computational model for simulations of electromagnetic interactions with semiconductor quantum well(s) (SQW) in complex electromagnetic geometries using the finite difference time domain (FDTD) method. The presented model is…
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…
A potential scheme is proposed to generate complete sets of entangled photons in the context of cavity quantum electrodynamics (QED). The scheme includes twice interactions of atoms with cavities, in which the first interaction is made in…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
The semi-classical approach leading to the Thomas-Fermi (TF) model provides a simple universal thermodynamic description of the electronic cloud surrounding the nucleus in an atom. This model is known to be exact at the limit of…
Quantum-logic techniques used to manipulate quantum systems are now increasingly being applied to molecules. Previous experiments on single trapped diatomic species have enabled state detection with excellent fidelities and highly precise…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
Calculations of the photonic band structure, transmission coefficients, and quality factors of various two-dimensional, periodic and aperiodic, dielectric photonic crystals by using the finite element method (FEM) are reported. The…
The present study aims at further development of covariant energy density functionals (CEDFs) towards more accurate description of binding energies across the nuclear chart. For the first time, infinite basis corrections to binding energies…
A wave-function framework for the theory of the (e,e'N) reaction is presented in order to justify the use of coupled channel equations in the usual Feynman matrix element. The overall wave function containing the electron and nucleon…
In strong electromagnetic fields, unique plasma phenomena and applications emerge, whose description requires recently developed theories and simulations [Y. Shi, Ph.D. thesis, Princeton University (2018)]. In the classical regime, to…
We theoretically propose a multidimensional high-harmonic echo spectroscopy technique which utilizes strong optical fields to resolve coherent electron dynamics spanning an energy range of multiple electron Volts. Using our recently…
One important ingredient for many applications of nuclear physics to astrophysics, nuclear energy, and stockpile stewardship are cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often not feasible,…