Related papers: Quasi-classical alternatives in quantum chemistry
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
We outline refined versions of two major quantum algorithms for performing principal component analysis and solving linear equations. Our methods are exponentially faster than their classical counterparts and even previous quantum…
We show that the stationary quantum Hamilton-Jacobi equation of non-relativistic 1D systems, underlying Bohmian mechanics, takes the classical form with $\partial_q$ replaced by $\partial_{\hat q}$ where $d\hat q={dq\over…
The descriptions of the quantum realm and the macroscopic classical world differ significantly not only in their mathematical formulations but also in their foundational concepts and philosophical consequences. When and how physical systems…
In the last years, we have been witnessing a tremendous push to demonstrate that quantum computers can solve classically intractable problems. This effort, initially focused on the hardware, progressively included the simplification of the…
In spite of its popularity, it has not been possible to vindicate the conventional wisdom that classical mechanics is a limiting case of quantum mechanics. The purpose of the present paper is to offer an alternative formulation of classical…
The intersection of Quantum Chemistry and Quantum Computing has led to significant advancements in understanding the potential of using quantum devices for the efficient calculation of molecular energies. Simultaneously, this intersection…
Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum…
In the field of quantum chaos, the study of energy levels plays an important role. The aim of this review paper is to critically discuss some of the main contributions regarding the connection between classical dynamics, semi-classical…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
We sketch a quantum mechanical framework for the universe as a whole. Within that framework we propose a program for describing the ultimate origin in quantum cosmology of the quasiclassical domain of familiar experience and for…
A recent development of the studies on classical and quasi-classical properties of supersymmetric quantum mechanics in Witten's version is reviewed. First, classical mechanics of a supersymmetric system is considered. Solutions of the…
Simulations that couple different classical molecular models in an adaptive way by changing the number of degrees of freedom on the fly, are available within reasonably consistent theoretical frameworks. The same does not occur when it…
Combinatorial optimization is a challenging problem applicable in a wide range of fields from logistics to finance. Recently, quantum computing has been used to attempt to solve these problems using a range of algorithms, including…
These lectures are an introduction to formal semiclassical quantization of classical field theory. First we develop the Hamiltonian formalism for classical field theories on space time with boundary. It does not have to be a cylinder as in…
A recent development in quantum chemistry has established the quantum mutual information between orbitals as a major descriptor of electronic structure. This has already facilitated remarkable improvements of numerical methods and may lead…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
The quantum trajectories in the de Broglie-Bohm formulation of quantum mechanics depend on an additional quantum potential derived from the full wave solution of Schr\"odinger's equation. The task of supplying collectively all the correct…
Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization.…
Classical vector analysis is the predominant formalism used by engineers of computational electromagnetism, despite the fact that manifold as a theoretical concept has existed for a century. This paper discusses the benefits of manifolds…