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Chemical bonding is a ubiquitous concept in chemistry and it provides a common basis for experimental and theoretical chemists to explain and predict the structure, stability and reactivity of chemical species. Among others, the Energy…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…
There are three essential problems in computational relativistic chemistry: electrons moving at relativistic speeds, close lying states and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems…
The demonstration of strong and ultrastrong coupling regimes of cavity QED with polyatomic molecules has opened new routes to control chemical dynamics at the nanoscale. We show that strong resonant coupling of a cavity field with an…
Quantum chaos of many-body systems has been swiftly developing into a vibrant research area at the interface between various disciplines, ranging from statistical physics to condensed matter to quantum information and to cosmology. In…
Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to model small molecules strongly coupled to optical cavity modes.…
Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…
We formulate a quantum embedding algorithm in real-space for the simultaneous theoretical treatment of nonlocal electronic correlations and disorder, the coherent cellular dynamical mean-field theory (C-CDMFT). This algorithm combines the…
Quantum chromodymamics (QCD) approach to the problem of multiplicity distributions in high energy particle collisions is described. The solutions of QCD equations for generating functions of the multiplicity distributions in gluon and quark…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong correlation which hampers the application of…
We present a theoretical approach for ab initio calculations of the one-loop QED corrections to energy levels of heavy diatomic quasimolecules. This approach is based on the partial-wave expansion of the molecular wave and Green functions…
Many quantum algorithms rely on a quality initial state for optimal performance. Preparing an initial state for specific applications can considerably reduce the cost of probabilistic algorithms such as the well studied quantum phase…
The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF)…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…