相关论文: M{\o}ller-Plesset Perturbation Theory Calculations…

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…

Mean-field theory (MFT) is one of the main available tools for analytical calculations entailed in investigations regarding many-body systems. Recently, there have been an urge of interest in ameliorating this kind of method, mainly with…

Shallow, CNOT-efficient quantum circuits are crucial for performing accurate computational chemistry simulations on current noisy quantum hardware. Here, we explore the usefulness of non-iterative energy corrections, based on the method of…

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of…

Efficient computation of molecular integrals and Hartree-Fock energy remains a central topic in quantum-chemistry algorithm development. Although many sophisticated open-source packages are available, understanding their implementations…

We derive a perturbation theory (PT) for the Lorentz boost operator in the space of two-nucleon wave functions. The latter is expressed in terms of the nucleon-nucleon ($NN$) potentials, developed so far in great detail for their use in the…

We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…

Quantum computing is increasingly offering concrete solutions toward the simulation of nuclear structure, with the potential to overcome the exponential scaling that limits classical diagonalization methods in large spaces. A particularly…

Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…

The mean-field theory for disordered electron systems without interaction is widely and successfully used to describe equilibrium properties of materials over the whole range of disorder strengths. However, it fails to take into account the…

As quantum technology advances, the efficient design of quantum circuits has become an important area of research. This paper provides an introduction to the MCT quantum circuit design problem for reversible Boolean functions with the…

We show that a superconducting circuit containing two loops, when treated with Macroscopic Quantum Coherence (MQC) theory, constitutes a complete two-bit quantum computer. The manipulation of the system is easily implemented with…

Distributed quantum computation is often proposed to increase the scalability of quantum hardware, as it reduces cooperative noise and requisite connectivity by sharing quantum information between distant quantum devices. However, such…

The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…

Simulation of the Hubbard model is a leading candidate for the first useful applications of a fault-tolerant quantum computer. A recent study of quantum algorithms for early simulations of the Hubbard model [Kivlichan \textit{et al.}…

Here, we propose a new modified quantum mechanics and its new algorithms of atomic fine-structure,asymmetric variational method based on hydrogen-like atom orbit. In addition, as we all know, the ab initio calculation of atomic…

Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…

Recent work has deployed linear combinations of unitaries techniques to reduce the cost of fault-tolerant quantum simulations of correlated electron models. Here, we show that one can sometimes improve upon those results with optimized…

According to the Church-Turing Thesis (CTT), effective formal behaviours can be simulated by Turing machines; this has naturally led to speculation that physical systems can also be simulated computationally. But is this wider claim true,…

Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of ab initio theory and/or to apply highly expensive…