Related papers: Quasi-classical alternatives in quantum chemistry
Polaritonic chemistry has ushered in new avenues for controlling molecular dynamics. However, two key questions remain: (i) Can classical light sources elicit the same effects as certain quantum light sources on molecular systems? (ii) Can…
One of the central problems in quantum theory is to characterize, detect, and quantify quantumness in terms of classical strategies. Dephasing processes, caused by non-dissipative information exchange between quantum systems and…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Combining quantum computers with classical compute power has become a standard means for developing algorithms that are eventually supposed to beat any purely classical alternatives. While in-principle advantages for solution quality or…
A new form of quasiclassical space-time dynamics for constrained systems reveals how quantum effects can be derived systematically from canonical quantization of gravitational systems. These quasiclassical methods lead to additional fields,…
First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…
Severe methodological and numerical problems of the traditional quantum mechanical approach to the description of molecular systems are outlined. To overcome these, a simple alternative to the Born-Oppenheimer approximation is presented on…
The rules of canonical quantization normally offer good results, but sometimes they fail, e.g., leading to quantum triviality ($=$ free) for certain examples that are classically nontrivial ($\ne$ free). A new procedure, called Enhanced…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
Without wasting time and effort on philosophical justifications and implications, we write down the conditions for the Hamiltonian of a quantum system for rendering it mathematically equivalent to a deterministic system. These are the…
This paper is a generalization of previous work on the use of classical canonical transformations to evaluate Hamiltonian path integrals for quantum mechanical systems. Relevant aspects of the Hamiltonian path integral and its measure are…
The classical invariants of a Hamiltonian system are expected to be derivable from the respective quantum spectrum. In fact, semiclassical expressions relate periodic orbits with eigenfunctions and eigenenergies of classical chaotic…
We propose a new methodology, called numerical canonical quantization, to solve quantum Maxwell's equations useful for mathematical modeling of quantum optics physics, and numerical experiments on arbitrary passive and lossless…
Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learning techniques to computational materials data. Here, we…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
We study the Hydrogen atom as a quantum mechanical system with a Coulomb like potential, with a semiclassical approach based on an effective description of quantum mechanics. This treatment allows us to describe the quantum state of the…
We continue our efforts to understand, within the framework of the quantum mechanics of the universe as a whole, the quasiclassical realm of familiar experience as a feature emergent from the Hamiltonian of the elementary particles and the…
The numerical treatment of quantum mechanics in the semi-classical regime is known to be computationally demanding, due to the highly oscillatory behaviour of the wave function and its large spatial extension. A recently proposed…
A general method of quantum-to-classical reduction of quantum dynamics is described. The key aspect of our method is the similarity transformation of the Liouvillian, which provides a new perspective. In conventional studies of quantum…