相关论文: $\textit{Ab initio}$ correlated calculations witho…
Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…
We revisit the connection between equation-of-motion coupled cluster (EOM-CC) and random phase approximation (RPA) explored recently by Berkelbach [J. Chem. Phys. 149, 041103 (2018)] and unify various methodological aspects of these diverse…
A simple formula for correlation energy $E_c$ of the $\pi$ electron systems is obtained under an approximation for the electron-electron interactions. This formula is related directly to square of the bond order matrix and the…
In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential…
Excited states of the nucleon are described as RPA configurations on a mean--field ground state taken from the MIT bag model. A residual interaction of a structure as in the Nambu--Jona--Lasinio model is used. The particle-hole states are…
We examine to which extent correlated realistic nucleon-nucleon interactions, derived within the Unitary Correlation Operator Method (UCOM), can describe nuclear collective motion in the framework of first-order random-phase approximation…
The ring-diagram partial summation (or RPA) for the ground-state energy of the uniform electron gas (with the density parameter $r_s$) in its weak-correlation limit $r_s\to 0 $ is revisited. It is studied, which treatment of the self-energy…
A nonlinear description of the interaction of charged particles penetrating a solid has become of basic importance in the interpretation of a variety of physical phenomena. Here we develop a many-body theoretical approach to the quadratic…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
We develop a formulation of the coherent potential approximation (CPA) on the basis of the Wannier representation to develop a computationally efficient method for the treatment of homogeneous random alloys that is independent on the…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
Using the spectral function F'(z)/F(z) the RPA correlation energy and other properties of a finite system can be written as a contour integral in a compact way. This yields a transparent expression and reduces drastically the numerical…
The many-body theory of interacting electrons poses an intrinsically difficult problem that requires simplifying assumptions. For the determination of electronic screening properties of the Coulomb interaction, the Random Phase…
Recent quantum algorithms pertaining to electronic structure theory primarily focus on threshold-based dynamic construction of ansatz by selectively including important many-body operators. These methods can be made systematically more…
We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…
One reason that free energy difference calculations are notoriously difficult in molecular systems is due to insufficient conformational overlap, or similarity, between the two states or systems of interest. The degree of overlap is…
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage…
Dynamical response theory is used to investigate various transverse confinements on electron correlations in the ground state of a ferromagnetic one-dimensional quantum wire for different wire widths $b$ and density parameters $r_{\rm s}$.…