Related papers: PASPT2: a size-extensive and size-consistent parti…
We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order M{\o}ller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity approximation (RI) combined with the…
We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theory, $\kappa$-OOMP2, denoted as MP3:$\kappa$-OOMP2. Testing…
Coupled mode theory (CMT) is a powerful framework for decomposing interactions between electromagnetic waves and scattering bodies into resonances and their couplings with power-carrying channels. It has widespread use in few-resonance,…
The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorsky-Mokhorst expansion using individual Slater determinants as perturbers. Thanks to this choice of perturbers, an…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
I review my work together with Piljin Yi on the spectrum of BPS-saturated states in N = 2 supersymmetric Yang-Mills theories. In an M-theory description, such states are realized as certain two-brane configurations. We first show how the…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
In this work the root to macroscopic quantum effects is revealed based on the quasiparticle model of collective excitations in an arbitrary degenerate electron gas. The $N$-electron quantum system is considered as $N$ streams coupled,…
We study the performance of spin-component-scaled second-order M{\o}ller-Plesset perturbation theory (SCS-MP2) for the prediction of the lattice constant, bulk modulus, and cohesive energy of 12 simple, three-dimensional, covalent and ionic…
We have developed a relativistic coupled-cluster theory to incorporate nuclear spin-dependent interaction Hamiltonians perturbatively. In this theory, the coupled-cluster operators in the electronic sector are defined as tensor operators of…
The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces (PES) have been obtained for the electronic ground states of…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
Quantum state tomography (QST) is the gold standard technique for obtaining an estimate for the state of small quantum systems in the laboratory. Its application to systems with more than a few constituents (e.g. particles) soon becomes…
Computing the electronic structure of incommensurate materials is a central challenge in condensed matter physics, requiring efficient ways to approximate spectral quantities such as the density of states (DoS). In this paper, we…
A simple, general and practically exact method, Entanglement Perturbation Theory (EPT), is formulated to calculate the ground states of 2D macroscopic quantum systems with translational symmetry. An emphasis will be placed on the…
The paper is devoted to the study of BRST charge in perturbed two dimensional conformal field theory. The main goal is to write the operator equation expressing the conservation law of BRST charge in perturbed theory in terms of purely…
Physics of high-$T_c$ superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome the problem is to seek for an exact solution at least within the small cluster and expand it to the whole…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…