Related papers: Molecule-specific Uncertainty Quantification in Qu…
Can physical concepts and laws emerge in a neural network as it learns to predict the observation data of physical systems? As a benchmark and a proof-of-principle study of this possibility, here we show an introspective learning…
Spectroscopic techniques are very essential tools in studying electronic structures, spectroscopic constants and energetic properties of diatomic molecules. These techniques are also required for parametrization of new method based on…
The Born-Oppenheimer electronic wavefunction $\Phi_R^{BO}(r)$ picks up a topological phase factor $\pm 1$, a special case of Berry phase, when it is transported around a conical intersection of two adiabatic potential energy surfaces in…
We introduce a general technique to compute finite temperature electronic properties by a novel covariant formulation of the electronic partition function. By using a rigorous variational upper bound to the free energy we are led to the…
Cooling atoms to ultralow temperatures has produced a wealth of opportunities in fundamental physics, precision metrology, and quantum science. The more recent application of sophisticated cooling techniques to molecules, which has been…
The question of classicality is addressed in relation with the shape of the nuclear skeleton of molecular systems. As the most natural environment, the electrons of the molecule are considered as continuously monitoring agents for the…
We investigate the uncertainty relation for estimating the position of one electron in a uniform magnetic field in the framework of the quantum estimation theory. Two kinds of momenta, canonical one and mechanical one, are used to generate…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
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…
Backward elastic electron scattering from odd-A nuclear targets is characterized by magnetic form factors containing precise information on the nuclear structure. We study the sensitivity of the magnetic form factors to structural effects…
The theoretical foundations of quantum mechanics and de Broglie--Bohm mechanics are analyzed and it is shown that both theories employ a formal approach to microphysics. By using a realistic approach it can be established that the internal…
Uncertainty relations in quantum mechanics express bounds on our ability to simultaneously obtain knowledge about expectation values of non-commuting observables of a quantum system. They quantify trade-offs in accuracy between…
With a choice of boundary conditions for solutions of the Schr\"odinger equation, state vectors and density operators even for closed systems evolve asymmetrically in time. For open systems, standard quantum mechanics consequently predicts…
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…
The quantum mechanics of one-electron atoms in presence of external electromagnetic fields is considered within Weber's framework. The results by the earlier studies are extended in the sense that for given source and field configurations…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…
Entropic uncertainty relations play a fundamental role in quantum information theory. However, determining optimal (tight) entropic uncertainty relations for general observables remains a formidable challenge and has so far been achieved…
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…