Abstract: A vibrator that is capable of vibrating without using an electrode and has good detection sensitivity is provided. A carbon-based material vibrator for vibration by light irradiation has a biological substance or a substance capable of identifying a biological substance immobilized on the vibrator. The vibrator may not include a counter electrode for applying a voltage to the vibrator. The carbon-based material may be graphite. A thermal conductivity ?1 in a plane direction of the carbon-based material is 100 times or more than a thermal conductivity ?2 in a thickness direction of the carbon-based material.

Abstract: Provided are: a catalyst that is used in a reaction for producing hydrogen from an alkane without emitting CO2; a method of producing hydrogen without emitting CO2 by using the catalyst; and a method of producing ammonia using, as a reducing agent, hydrogen produced using the catalyst. The alkane dehydrogenation catalyst according to the present disclosure contains a graphene having at least one type of structure selected from an atomic vacancy structure, a singly hydrogenated vacancy structure, a doubly hydrogenated vacancy structure, a triply hydrogenated vacancy structure, and a nitrogen-substituted vacancy structure. The graphene preferably has from 2 to 200 of the structure approximately per 100 nm2 of the atomic film of the graphene. In addition, the hydrogen production method according to the present disclosure includes extracting hydrogen from an alkane by using the alkane dehydrogenation catalyst.

Abstract: The objective of the present invention is to provide a carbon-based hydrogen storage material having an autocatalytic capability and an atomic vacancy, wherein the hydrogen storage is a hydrocarbon compound which produces a non-endothermic release or an exothermic release of hydrogen adsorbed in the compound. In addition, the present invention provides a method of manufacturing the material comprising: preparing a hydrocarbon compound as the raw material of the carbon-based hydrogen storage material; setting the raw material in a container having a predetermined gas partial pressure; producing the hydrocarbon compound by ion beam irradiation of the raw material; performing annealing treatment under the predetermined conditions; and exposing the product to the hydrogen under the predetermined conditions, wherein the product is a hydrogen storage hydrocarbon compound producing a non-endothermic or an exothermic release of hydrogen adsorbed thereto with autocatalysis activity.

Abstract: A vibrator that is capable of vibrating without using an electrode and has good detection sensitivity is provided. A carbon-based material vibrator for vibration by light irradiation has a biological substance or a substance capable of identifying a biological substance immobilized on the vibrator. The vibrator may not include a counter electrode for applying a voltage to the vibrator. The carbon-based material may be graphite. A thermal conductivity ?1 in a plane direction of the carbon-based material is 100 times or more than a thermal conductivity ?2 in a thickness direction of the carbon-based material.

Abstract: The objective of the present invention is to provide a carbon-based hydrogen storage material having an autocatalytic capability, and a production method therefor. The present invention provides a carbon-based hydrogen storage material having an atomic defect, which is a hydrogen adsorbing-storing hydrocarbon compound having an autocatalysis reaction, wherefrom hydrogen that has been adsorbed and stored within the compound is either released while no heat is absorbed, or released while heat is generated.

Abstract: A method of calculating an electronic state of a material by using a calculation device, wherein the calculation device sets a set containing, as elements, a plurality of operation models, where each of operation models provides an approximate solution to the electronic state of the material, determines an optimized operation model that are close in distance in a space formed by the set while defining a direction in which the calculated self-consistent solutions of the effective Hamiltonian of an electron system continuously change, evaluates a variational energy of the electron system by the self-consistent solution, updates the operation model so that the evaluated variational energy approaches an energy of an exact solution to be calculated and further, so that the variational energy forms a monotonically decreasing convex function, and calculates the exact solution of the electronic state from one or a plurality of variational energy series.

Abstract: A method for computing an exact solution for an electronic state of a substance by performing a first principle calculation using a computer, the method is characterized in that evaluating a deviation of an approximate value obtained by local density approximation or generalized gradient approximation from the exact solution of the electronic state to be obtained using an energy functional determined by an electronic density, a space derivative for the electronic density and fluctuations of physical quantities; and computing the exact solution by solving an optimization problem being defined by the energy functional.

Abstract: A method of calculating an electronic state of a material by using a calculation device, wherein the calculation device sets a set containing, as elements, a plurality of operation models, where each of operation models provides an approximate solution to the electronic state of the material, determines an optimized operation model that are close in distance in a space formed by the set while defining a direction in which the calculated self-consistent solutions of the effective Hamiltonian of an electron system continuously change, evaluates a variational energy of the electron system by the self-consistent solution, updates the operation model so that the evaluated variational energy approaches an energy of an exact solution to be calculated and further, so that the variational energy forms a monotonically decreasing convex function, and calculates the exact solution of the electronic state from one or a plurality of variational energy series.

Abstract: By receiving input of a crystal structure and atom numbers, and specifying an atom group that can generate fluctuations from an electronic state calculation of a normal Kohn-Sham theory, an electronic state calculation device calculates a reference system. Next, based on an extended Kohn-Sham theory, the electronic state calculation device performs self-consistent calculation for an effective many-body system, then determines whether or not density fluctuations obtained for the reference system and density fluctuations obtained by the self-consistent calculation coincide with each other, and in a case of coincidence, acquires parameters of an exchange correlation energy and a local interaction. By the acquired parameters, an effective Hamiltonian is decided, and optimization of an electronic state is performed for a known crystal structure.

Abstract: A method for computing an exact solution for an electronic state of a substance by performing a first principle calculation using a computer, the method is characterized in that evaluating a deviation of an approximate value obtained by local density approximation or generalized gradient approximation from the exact solution of the electronic state to be obtained using an energy functional determined by an electronic density, a space derivative for the electronic density and fluctuations of physical quantities; and computing the exact solution by solving an optimization problem being defined by the energy functional.

Abstract: By receiving input of a crystal structure and atom numbers, and specifying an atom group that can generate fluctuations from an electronic state calculation of a normal Kohn-Sham theory, an electronic state calculation device calculates a reference system. Next, based on an extended Kohn-Sham theory, the electronic state calculation device performs self-consistent calculation for an effective many-body system, then determines whether or not density fluctuations obtained for the reference system and density fluctuations obtained by the self-consistent calculation coincide with each other, and in a case of coincidence, acquires parameters of an exchange correlation energy and a local interaction. By the acquired parameters, an effective Hamiltonian is decided, and optimization of an electronic state is performed for a known crystal structure.