相关论文: Secondly quantized multi-configurational approach …
With the rising applications implemented in different domains, it is inevitable to require databases to adopt corresponding appropriate data models to store and exchange data derived from various sources. To handle these data models in a…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
Precision tests of the Standard Model and searches for beyond the Standard Model physics often require nuclear structure input. There has been a tremendous progress in the development of nuclear ab initio techniques capable of providing…
The basic ideas of second quantization and Fock space are extended to density operator states, used in treatments of open many-body systems. This can be done for fermions and bosons. While the former only requires the use of a…
Quantum computation of the energy of molecules and materials is one of the most promising applications of fault-tolerant quantum computers. Practical applications require development of quantum algorithms with reduced resource requirements.…
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…
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both non-relativistic and relativistic theory. The…
Owing to its numerical simplicity, a two-dimensional two-electron model atom, with each electron moving in one direction, is an ideal system to study non-perturbatively a fully correlated atom exposed to a laser field. Frequently made…
Motivated by the phenomenon that compatible Poisson structures on a cluster algebra play a key role on its quantization (that is, quantum cluster algebra), we introduce the second quantization of a quantum cluster algebra, which means the…
We present an algebraic algorithm for quantum state tomography that leverages measurements of certain observables to estimate structured entries of the underlying density matrix. Under low-rank assumptions, the remaining entries can be…
A revised program for generating the spin-angular coefficients in relativistic atomic structure calculations is presented. When compared with our previous version [G.Gaigalas, S.Fritzsche and I.P.Grant, CPC 139 (2001) 263], the new version…
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular…
The Vlasov-Poisson equations, fundamental in plasma physics and astrophysical applications, are rendered linear, finite-dimensional, and discrete by second quantization. Conditions for correspondence between the pre-quantized and quantized…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Model calculations of nuclear properties are peformed using quantum computing algorithms on simulated and real quantum computers. The models are a realistic calculation of deuteron binding based on effective field theory, and a simplified…
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 analysis of mathematical structure of the method of operator manifold guides our discussion. The latter is a still wider generalization of the method of secondary quantization with appropriate expansion over the geometric objects. The…