Related papers: Polynomial Approximations of Electronic Wave Funct…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
To obtain the basis for combining various many-body techniques to QED in a consistent manner, we investigate the theory of quantum electrodynamical self-consistent fields. The reserch interest was born mainly of the electronic structure…
The first discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modelling electronic structures is presented. The proposed basis set construction selects Coulomb Sturmian functions using separate upper…
Recently author suggested [quant-ph/0010071] an application of Clifford algebras for construction of a "compiler" for universal binary quantum computer together with later development [quant-ph/0012009] of the similar idea for a non-binary…
The necessary appearance of Clifford algebras in the quantum description of fermions has prompted us to re-examine the fundamental role played by the quaternion Clifford algebra, C(0,2). This algebra is essentially the geometric algebra…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
This paper lays out a foundation for a theory of supertropical algebraic geometry, relying on commutative $\nu$-algebra. To this end, the paper introduces $\mathfrak{q}$-congruences, carried over $\nu$-semirings, whose distinguished ghost…
The present paper is based upon equations obtained in an earlier paper by the author devoted to a new formulation of quantum electrodynamics. The equations describe the structure of the electron as well as its motion in external fields,…
Efficient technique of manipulation with phase prefactors in electronic Fock spaces is developed. Its power is demonstrated on example of both relatively simple classic configuration interaction matrix element evaluation and essentially…
The electronic Schr\"odinger equation describes the motion of N electrons under Coulomb interaction forces in a field of clamped nuclei. The solutions of this equation, the electronic wavefunctions, depend on 3N variables, three spatial…
The natural representation of the quantized affine algebra of type A can be defined via the deformed Fock space by Misra and Miwa. This relates the classes of Weyl modules for a type A quantum group at a root of unity to the action of the…
A set of exactly computable orthonormal basis functions that are useful in computations involving constituent quarks is presented. These basis functions are distinguished by the property that they fall off algebraically in momentum space…
We extend the previously introduced constructive modular method to nonperturbative QFT. In particular the relevance of the concept of ``quantum localization'' (via intersection of algebras) versus classical locality (via support properties…
This document is meant as a pedagogical introduction to the modern language used to talk about quantum theory, especially in the field of quantum information. It assumes that the reader has taken a first traditional course on quantum…
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bases and similarity transformations is important for progress…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere…