相关论文: Secondly quantized multi-configurational approach …

The article presents an introductory review of quantum algorithms for non-relativisitc as well as relativistic four component molecular energy calculations developed in past few years.

Methods of angular momenta are modified and used to solve some actual problems in quantum mechanics. In particular, we re-derive some known formulas for analytical and numerical calculations of matrix elements of the vector physical…

The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…

We consider the effective dynamics obtained by double-passing a far-detuned laser probe through a large atomic spin system. The net result of the atom-field interaction is a type of coherent positive feedback that amplifies the values of…

Generic open quantum dynamics can be described by two seemingly very distinct approaches: a top down approach by considering an (unknown) environment coupled to the system and affects the observed dynamics of the system; or a bottom up…

In this second part about dynamics of atomic system we revisit the logic application of $SU(2)$ dynamics. We reiterate that solution of quantum dynamics systems can be represented geometrically. Such geometric representations of solutions…

The density matrix of a non-relativistic quantum system, divided into $N$ sub-systems, is rewritten in terms of the set of all partitioned density matrices for the system. For the case where the different sub-systems are distinguishable, we…

We study measures of quantum information when the space spanned by the set of accessible observables is not closed under products, i.e., we consider systems where an observer may be able to measure the expectation values of two operators,…

The quantum properties of quantum measurements are indispensable resources in quantum information processing and have drawn extensive research interest. The conventional approach to reveal the quantum properties relies on the reconstruction…

We present in this work a new methodology to design kernels on data which is structured with smaller components, such as text, images or sequences. This methodology is a template procedure which can be applied on most kernels on measures…

A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…

A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…

When two or more subsystems of a quantum system interact with each other they can become entangled. In this case the individual subsystems can no longer be described as pure quantum states. For systems with only 2 subsystems this…

We offer a systematic account of decomposition of quantum systems into parts. Different decompositions (structures) are mutually linked via the proper linear canonical transformations. Different kinds of structures, as well as their…

Non-relativistic quantum mechanics is reformulated here based on the idea that relational properties among quantum systems, instead of the independent properties of a quantum system, are the most fundamental elements to construct quantum…

In most nuclear many-body methods, observables are calculated using many-body wave functions explicitly. The variational two-particle reduced density matrix method is one of the few exceptions to the rule. Ground-state energies of both…

We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…

We construct a second-quantized representation with a structure of balanced ternary formalism, which involves three substances in organic molecular materials, namely electron, hole and charge-transfer exciton, into a uniform framework. The…

A system of interacting atoms is represented as an union of two subsystems, one of which is the system of atoms, and the other is an auxiliary scalar covariant field, which is equivalent to a given static interatomic potential of general…