Related papers: A Method Based on a Nonlinear Generalized Heisenbe…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
We propose a new deformation of the quantum harmonic oscillator Heisenberg-Weyl algebra with a parameter $a>-1$. This parameter is introduced through the replacement of the homogeneous mass $m_0$ in the definition of the momentum operator…
We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…
Recently a procedure by generalized density matrix (GDM) is proposed for calculating a collective/bosonic Hamiltonian microscopically from the shell-model Hamiltonian. In this work we examine the validity of the method by comparing the GDM…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
A set of Hamiltonians that are not self-adjoint but have the spectrum of the harmonic oscillator is studied. The eigenvectors of these operators and those of their Hermitian conjugates form a bi-orthogonal system that provides a…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
Local helioseismology comprises of imaging and inversion techniques employed to reconstruct the dynamic and interior of the Sun from correlations of oscillations observed on the surface, all of which require modeling solar oscillations and…
We present a new model for the full shape of large-scale the power spectrum based on renormalized perturbation theory. To test the validity of this prescription, we compare this model against power spectra measured in a suite of 50 large…
Normal mode analysis (NMA) provides a mathematical framework for exploring the intrinsic global dynamics of molecules through the definition of an energy function, where normal modes correspond to the eigenvectors of the Hessian matrix…
Quantum algebras are a mathematical tool which provides us with a class of symmetries wider than that of Lie algebras, which are contained in the former as a special case. After a self-contained introduction to the necessary mathematical…
Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
In this paper we propose a ``quantum reduction procedure'' based on the reduction of algebras of differential operators on a manifold. We use these techniques to show, in a systematic way, how to relate the hydrogen atom to a family of…
In this article we present a caracterization of the vibrational spectrum of the H5+ molecule using the correlation function quantum Monte Carlo (CFQMC) method and a genetic algorithm study of the topology of the potential energy surface…
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance $d_0$. To account for variations in distance, we combine AHA with this…
High harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular orbital tomography and to probe the electronic dynamics with attosecond-{\AA}ngstr\"{o}m resolutions. Molecular orbital…
Understanding the dynamics of the land-atmosphere exchange of CO$_2$ is key to advance our predictive capacities of the coupled climate-carbon feedback system. In essence, the net vegetation flux is the difference of the uptake of CO$_2$…