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Bacteriochlorophyll and Chlorophyll molecules are crucial building blocks of the photosynthetic apparatus in bacteria, algae and plants. Embedded in transmembrane protein complexes, they are responsible for the primary processes of…
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…
We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation (BSE) and the calculation of the screened Coulomb interaction in finite field. The…
The ground and first excited states of the decuplet baryons are studied using the two-point QCD sum rule approach. The mass and residue of these states are computed and compared with the existing experimental data and other theoretical…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
The single-particle Green's function of an interacting Fermi system with dominant forward scattering is calculated by decoupling the interaction by means of a Hubbard-Stratonowich transformation involving a bosonic auxiliary field…
Transient X-ray spectroscopies have become ubiquitous in studying photoexcited dynamics in solar energy materials due to their sensitivity to carrier occupations and local chemical or structural dynamics. The interpretation of solid-state…
The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…
The Born--Oppenheimer approximation is the standard tool for the study of molecular systems. It is founded on the observation that the energy scale of the electron dynamics in a molecule is larger than that of the nuclei. A very similar…
An end-to-end strategy for hybrid quantum-classical computations of Green's functions in many-body systems is presented and applied to the pairing model. The scheme makes explicit use of the spectral representation of the Green's function,…
Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Here, we extend the stochastic approaches applied in the…
By introducing a phase field and solving the eigen-functional equation of particles, we obtain the exact expressions of the ground state energy as a functional of the particle density for interacting electron/boson systems, and a…
Quantum calculations are performed for an anion water cluster representing the first hydration shell of the solvated electron in solution. The absorption spectra from the ground state, the instant excited states and the relaxed excited…
Excitations of impurity complexes in semiconductors can not only provide a route to fill the terahertz gap in optical technologies, but can also connect local quantum bits to scale up solid-state quantum-computing devices. However, taking…
We theoretically study the magnetic properties of iron germanium, known as one of canonical helimagnets. For this purpose we use the real-space spin Hamiltonian and micromagnetic model, derived in terms of Andersen's "local force theorem",…
We theoretically study the Casimir-Polder force on an atom in a arbitrary initial state in a rather general electromagnetic environment wherein the materials may have a nonreciprocal bianisotropic dispersive response. It is shown that under…
We study photoinduced optical responses of one-dimensional strongly correlated electron systems. The optical conductivity spectra are calculated for the ground state and a photoexcited state in the one-dimensional Hubbard model at half…
The Green's function has been an indispensable tool to study many-body systems that remain one of the biggest challenges in modern quantum physics for decades. The complicated calculation of Green's function impedes the research of…