相关论文: Dual vibration configuration interaction (DVCI). A…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
We present a new algorithm for vibrational control in deuterium molecules that is feasible with current experimental technology. A pump mechanism is used to create a coherent superposition of the D2+ vibrations. A short, intense infrared…
In this dissertation a simple Hamiltonian for a system of inter-acting molecules and radiation field is developed from a model of N Two-Level Molecules interacting, via a dipole approximation, with a single mode, quantized radiation field.…
Matter-wave interferometry is a highly sensitive tool to measure small perturbations in a quantum system. This property allows the creation of precision sensors for dephasing mechanisms such as mechanical vibrations. They are a challenge…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
The increasing difficulty in continued development of digital electronic logic has led to a renewed interest in alternative approaches. Oscillatory computing is one such approach that leverages alternative physical systems and computation…
The variational quantum eigensolver has been proposed as a low-depth quantum circuit that can be employed to examine strongly correlated systems on today's noisy intermediate-scale quantum computers. We examine details associated with the…
We present a perturbative method for ab initio calculations of rotational and rovibrational effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a curvilinear implementation of second order vibrational…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
We extensively describe our recently established "divide-and-conquer" semiclassical method [M. Ceotto, G. Di Liberto and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and propose a new implementation of it to increase the accuracy of…
We present a non-perturbative framework for deriving effective Hamiltonians that describe low-energy excitations in quantum many-body systems. The method combines block diagonalization based on the Cederbaum--Schirmer--Meyer transformation…
The notion of duality -- that a given physical system can have two different mathematical descriptions -- is a key idea in modern theoretical physics. Establishing a duality in lattice statistical mechanics models requires the construction…
We introduce a new diagonalization method called quasi-sparse eigenvector diagonalization which finds the most important basis vectors of the low energy eigenstates of a quantum Hamiltonian. It can operate using any basis, either orthogonal…
To describe multiple interacting fragmentation continua, we develop a method in which the vibrational channel functions obey outgoing wave Siegert boundary conditions. This paper demonstrates the utility of the Siegert approach, which uses…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
A six-dimensional Davidson potential, introduced within the framework of the Interacting Vector Boson Model (IVBM), is used to describe nuclei that exhibit transitional spectra between the purely rotational and vibrational limits of the…
We propose doubly occupied configuration interaction-quantum selected configuration interaction (DOCI-QSCI), which samples from the seniority-zero space. While the use of this space effectively doubles the qubit budget, equaling the number…
We give a new reduction of a general diatomic molecular Hamiltonian, without modifying it near the collision set of nuclei. The resulting effective Hamiltonian is the sum of a smooth semiclassical pseudodifferential operator (the…
Diffusion models have achieved remarkable success in image generation and editing tasks. Inversion within these models aims to recover the latent noise representation for a real or generated image, enabling reconstruction, editing, and…